Essay, 3 pages (650 words)

4,4-dimethyl-2-neopentyl-1-pentene c12h24 structure

Subject: Others

Info

Published: September 22, 2022
Updated: September 22, 2022
Language: English
Downloads: 37

Table of Contents

Experimental Boiling Point:
Experimental Gravity:
Safety:
Retention Index (Kovats):

Contents

Retention Index (Kovats):

Molecular Formula	C ₁₂ H ₂₄
Average mass	168. 319 Da
Density	0. 8±0. 1 g/cm ³
Boiling Point	190. 9±7. 0 °C at 760 mmHg
Flash Point	56. 7±8. 1 °C
Molar Refractivity	57. 1±0. 3 cm ³
Polarizability	22. 7±0. 5 10 ^-24 cm ³
Surface Tension	22. 9±3. 0 dyne/cm
Molar Volume	221. 6±3. 0 cm ³

Experimental data
Predicted – ACD/Labs
Predicted – EPISuite
Predicted – ChemAxon
Predicted – Mcule

Experimental Physico-chemical Properties
- Experimental Boiling Point:
  190. 9 °CMatrix Scientific007580
- Experimental Gravity:
  0. 759 g/lMatrix Scientific007580
Miscellaneous
- Safety:
  IRRITANTMatrix Scientific007580
Gas Chromatography
- Retention Index (Kovats):
  1012 (estimated with error: 39)NIST Spectramainlib_113583

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

Density:	0. 8±0. 1 g/cm ³
Boiling Point:	190. 9±7. 0 °C at 760 mmHg
Vapour Pressure:	0. 7±0. 2 mmHg at 25°C
Enthalpy of Vaporization:	41. 0±0. 8 kJ/mol
Flash Point:	56. 7±8. 1 °C
Index of Refraction:	1. 429
Molar Refractivity:	57. 1±0. 3 cm ³
#H bond acceptors:	0
#H bond donors:	0
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	1

ACD/LogP:	5. 91
ACD/LogD (pH 5. 5):	5. 33
ACD/BCF (pH 5. 5):	6567. 60
ACD/KOC (pH 5. 5):	18797. 12
ACD/LogD (pH 7. 4):	5. 33
ACD/BCF (pH 7. 4):	6567. 60
ACD/KOC (pH 7. 4):	18797. 12
Polar Surface Area:	0 Å ²
Polarizability:	22. 7±0. 5 10 ^-24 cm ³
Surface Tension:	22. 9±3. 0 dyne/cm
Molar Volume:	221. 6±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) = 5. 93Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1. 42): Boiling Pt (deg C): 157. 12 (Adapted Stein & Brown method)Melting Pt (deg C): -40. 48 (Mean or Weighted MP)VP(mm Hg, 25 deg C): 3. 74 (Mean VP of Antoine & Grain methods)Water Solubility Estimate from Log Kow (WSKOW v1. 41): Water Solubility at 25 deg C (mg/L): 0. 1562log Kow used: 5. 93 (estimated)no-melting pt equation usedWater Sol Estimate from Fragments: Wat Sol (v1. 01 est) = 0. 41984 mg/LECOSAR Class Program (ECOSAR v0. 99h): Class(es) found: Neutral OrganicsHenrys Law Constant (25 deg C) [HENRYWIN v3. 10]: Bond Method : 2. 32E+000 atm-m3/moleGroup Method: 7. 73E+000 atm-m3/moleHenrys LC [VP/WSol estimate using EPI values]: 5. 303E+000 atm-m3/moleLog Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1. 10]: Log Kow used: 5. 93 (KowWin est)Log Kaw used: 1. 977 (HenryWin est)Log Koa (KOAWIN v1. 10 estimate): 3. 953Log Koa (experimental database): NoneProbability of Rapid Biodegradation (BIOWIN v4. 10): Biowin1 (Linear Model) : 0. 2996Biowin2 (Non-Linear Model) : 0. 0558Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2. 4030 (weeks-months)Biowin4 (Primary Survey Model) : 3. 2980 (days-weeks )MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0. 4603Biowin6 (MITI Non-Linear Model): 0. 3768Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0. 4049Ready Biodegradability Prediction: NOHydrocarbon Biodegradation (BioHCwin v1. 01): LOG BioHC Half-Life (days) : 1. 3770BioHC Half-Life (days) : 23. 8249Sorption to aerosols (25 Dec C)[AEROWIN v1. 00]: Vapor pressure (liquid/subcooled): 457 Pa (3. 43 mm Hg)Log Koa (Koawin est ): 3. 953Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6. 56E-009 Octanol/air (Koa) model: 2. 2E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2. 37E-007 Mackay model : 5. 25E-007 Octanol/air (Koa) model: 1. 76E-007 Atmospheric Oxidation (25 deg C) [AopWin v1. 92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 54. 7013 E-12 cm3/molecule-secHalf-Life = 0. 196 Days (12-hr day; 1. 5E6 OH/cm3)Half-Life = 2. 346 HrsOzone Reaction: OVERALL Ozone Rate Constant = 1. 200000 E-17 cm3/molecule-secHalf-Life = 0. 955 Days (at 7E11 mol/cm3)Half-Life = 22. 920 HrsFraction sorbed to airborne particulates (phi): 3. 81E-007 (Junge, Mackay)Note: the sorbed fraction may be resistant to atmospheric oxidationSoil Adsorption Coefficient (PCKOCWIN v1. 66): Koc : 2167Log Koc: 3. 336 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 = 3. 868 (BCF = 7376)log Kow used: 5. 93 (estimated)Volatilization from Water: Henry LC: 2. 32 atm-m3/mole (estimated by Bond SAR Method)Half-Life from Model River: 1. 324 hoursHalf-Life from Model Lake : 123. 2 hours (5. 135 days)Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99. 83 percentTotal biodegradation: 0. 18 percentTotal sludge adsorption: 58. 85 percentTotal to Air: 40. 80 percent(using 10000 hr Bio P, A, S)Level III Fugacity Model: Mass Amount Half-Life Emissions(percent) (hr) (kg/hr)Air 0. 301 3. 89 1000 Water 5. 71 900 1000 Soil 18 1. 8e+003 1000 Sediment 76 8. 1e+003 0 Persistence Time: 1. 22e+003 hr

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Experimental Boiling Point:

Experimental Gravity:

Safety:

Retention Index (Kovats):