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3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoic acid c17h26o3 structure

Subject: Others
Info
  • Published: October 4, 2022
  • Updated: October 4, 2022
  • Language: English
  • Downloads: 29

Contents

  • Retention Index (Kovats):
Molecular Formula C 17 H 26 O 3
Average mass 278. 387 Da
Density 1. 0±0. 1 g/cm 3
Boiling Point 364. 3±37. 0 °C at 760 mmHg
Flash Point 188. 3±23. 0 °C
Molar Refractivity 80. 7±0. 3 cm 3
Polarizability 32. 0±0. 5 10 -24 cm 3
Surface Tension 37. 6±3. 0 dyne/cm
Molar Volume 265. 2±3. 0 cm 3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      172-175 °CAlfa AesarB20412
      171-172 °CAcemolAMBZ0015
      172-174 °CBIONET-Key Organics
      172-174 °CLabNetworkLN00117302
      172-174 °CBIONET-Key Organics91246, 8X-0734

    • Experimental LogP:

      4. 479Vitas-MSTK501703

    • Experimental Flash Point:

      172-175 °CAlfa AesarB20412
  • Miscellaneous

    • Appearance:

      White powderNovochemy[NC-29528]

    • Safety:

      20/21/36/37/39Novochemy[NC-29528]
      26-37-60Alfa AesarB20412
      36/37/38Alfa AesarB20412
      36/37/38Novochemy[NC-29528]
      GHS07; GHS09Novochemy[NC-29528]
      H315-H319-H335Alfa AesarB20412
      H332; H403Novochemy[NC-29528]
      IRRITANTMatrix Scientific037428
      P261-P280-P305+P351+P338-P304+P340-P405-P501aAlfa AesarB20412
      P332+P313; P305+P351+P338Novochemy[NC-29528]
      R52/53Novochemy[NC-29528]
      WarningAlfa AesarB20412
      WarningNovochemy[NC-29528]
      WARNING: Irritates lungs, eyes, skinAlfa AesarB20412
      WARNING: Irritates skin and eyesAlfa AesarB20412
  • Gas Chromatography

    • Retention Index (Kovats):

      2223 (estimated with error: 89)NIST Spectramainlib_245767, replib_261670

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1. 0±0. 1 g/cm 3
Boiling Point: 364. 3±37. 0 °C at 760 mmHg
Vapour Pressure: 0. 0±0. 9 mmHg at 25°C
Enthalpy of Vaporization: 64. 4±3. 0 kJ/mol
Flash Point: 188. 3±23. 0 °C
Index of Refraction: 1. 520
Molar Refractivity: 80. 7±0. 3 cm 3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4. 48
ACD/LogD (pH 5. 5): 3. 56
ACD/BCF (pH 5. 5): 174. 60
ACD/KOC (pH 5. 5): 740. 88
ACD/LogD (pH 7. 4): 1. 76
ACD/BCF (pH 7. 4): 2. 74
ACD/KOC (pH 7. 4): 11. 64
Polar Surface Area: 58 Å 2
Polarizability: 32. 0±0. 5 10 -24 cm 3
Surface Tension: 37. 6±3. 0 dyne/cm
Molar Volume: 265. 2±3. 0 cm 3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1. 67 estimate) = 4. 77Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1. 42): Boiling Pt (deg C): 396. 61 (Adapted Stein & Brown method)Melting Pt (deg C): 161. 70 (Mean or Weighted MP)VP(mm Hg, 25 deg C): 8. 5E-008 (Modified Grain method)Subcooled liquid VP: 2. 15E-006 mm Hg (25 deg C, Mod-Grain method)Water Solubility Estimate from Log Kow (WSKOW v1. 41): Water Solubility at 25 deg C (mg/L): 12. 93log Kow used: 4. 77 (estimated)no-melting pt equation usedWater Sol Estimate from Fragments: Wat Sol (v1. 01 est) = 35. 038 mg/LECOSAR Class Program (ECOSAR v0. 99h): Class(es) found: Phenols-acidHenrys Law Constant (25 deg C) [HENRYWIN v3. 10]: Bond Method : 4. 07E-011 atm-m3/moleGroup Method: 5. 11E-012 atm-m3/moleHenrys LC [VP/WSol estimate using EPI values]: 2. 408E-009 atm-m3/moleLog Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1. 10]: Log Kow used: 4. 77 (KowWin est)Log Kaw used: -8. 779 (HenryWin est)Log Koa (KOAWIN v1. 10 estimate): 13. 549Log Koa (experimental database): NoneProbability of Rapid Biodegradation (BIOWIN v4. 10): Biowin1 (Linear Model) : 0. 4903Biowin2 (Non-Linear Model) : 0. 0943Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2. 5058 (weeks-months)Biowin4 (Primary Survey Model) : 3. 4959 (days-weeks )MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0. 2772Biowin6 (MITI Non-Linear Model): 0. 0810Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0. 3290Ready Biodegradability Prediction: NOHydrocarbon Biodegradation (BioHCwin v1. 01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1. 00]: Vapor pressure (liquid/subcooled): 0. 000287 Pa (2. 15E-006 mm Hg)Log Koa (Koawin est ): 13. 549Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0. 0105 Octanol/air (Koa) model: 8. 69 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0. 274 Mackay model : 0. 456 Octanol/air (Koa) model: 0. 999 Atmospheric Oxidation (25 deg C) [AopWin v1. 92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19. 8639 E-12 cm3/molecule-secHalf-Life = 0. 538 Days (12-hr day; 1. 5E6 OH/cm3)Half-Life = 6. 462 HrsOzone Reaction: No Ozone Reaction EstimationReaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0. 365 (Junge, Mackay)Note: the sorbed fraction may be resistant to atmospheric oxidationSoil Adsorption Coefficient (PCKOCWIN v1. 66): Koc : 4151Log Koc: 3. 618 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1. 67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2. 17): Log BCF from regression-based method = 0. 500 (BCF = 3. 162)log Kow used: 4. 77 (estimated)Volatilization from Water: Henry LC: 5. 11E-012 atm-m3/mole (estimated by Group SAR Method)Half-Life from Model River: 1. 912E+008 hours (7. 965E+006 days)Half-Life from Model Lake : 2. 085E+009 hours (8. 69E+007 days)Removal In Wastewater Treatment: Total removal: 69. 10 percentTotal biodegradation: 0. 62 percentTotal sludge adsorption: 68. 48 percentTotal to Air: 0. 00 percent(using 10000 hr Bio P, A, S)Level III Fugacity Model: Mass Amount Half-Life Emissions(percent) (hr) (kg/hr)Air 4. 88e-005 12. 9 1000 Water 9. 14 900 1000 Soil 78. 3 1. 8e+003 1000 Sediment 12. 6 8. 1e+003 0 Persistence Time: 2. 1e+003 hr

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