Contents
- Retention Index (Normal Alkane):
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Spectroscopy
Lambda Max:
- Experimental Physico-chemical Properties
Experimental Melting Point:
Experimental LogP:
Experimental Solubility:
- Predicted Physico-chemical Properties
Predicted Melting Point:
- Miscellaneous
Appearance:
Safety:
Target Organs:
Chemical Class:
Drug Status:
Compound Source:
Bio Activity:
- Gas Chromatography
Retention Index (Kovats):
Retention Index (Normal Alkane):
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1. 67 estimate) = 2. 83Log Kow (Exper. database match) = 3. 56Exper. Ref: Sangster (1994)Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1. 42): Boiling Pt (deg C): 380. 88 (Adapted Stein & Brown method)Melting Pt (deg C): 139. 17 (Mean or Weighted MP)VP(mm Hg, 25 deg C): 4. 49E-008 (Modified Grain method)MP (exp database): 273 deg CSubcooled liquid VP: 2. 41E-005 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): 2. 676log Kow used: 3. 56 (expkow database)no-melting pt equation usedWater Sol Estimate from Fragments: Wat Sol (v1. 01 est) = 461. 84 mg/LECOSAR Class Program (ECOSAR v0. 99h): Class(es) found: Neutral OrganicsHenrys Law Constant (25 deg C) [HENRYWIN v3. 10]: Bond Method : 7. 39E-012 atm-m3/moleGroup Method: 6. 43E-010 atm-m3/moleHenrys LC [VP/WSol estimate using EPI values]: 4. 686E-009 atm-m3/moleLog Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1. 10]: Log Kow used: 3. 56 (exp database)Log Kaw used: -9. 520 (HenryWin est)Log Koa (KOAWIN v1. 10 estimate): 13. 080Log Koa (experimental database): NoneProbability of Rapid Biodegradation (BIOWIN v4. 10): Biowin1 (Linear Model) : 0. 8331Biowin2 (Non-Linear Model) : 0. 9438Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2. 5971 (weeks-months)Biowin4 (Primary Survey Model) : 3. 5501 (days-weeks )MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0. 3589Biowin6 (MITI Non-Linear Model): 0. 2056Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0. 0856Ready 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. 00321 Pa (2. 41E-005 mm Hg)Log Koa (Koawin est ): 13. 080Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0. 000934 Octanol/air (Koa) model: 2. 95 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0. 0326 Mackay model : 0. 0695 Octanol/air (Koa) model: 0. 996 Atmospheric Oxidation (25 deg C) [AopWin v1. 92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200. 9656 E-12 cm3/molecule-secHalf-Life = 0. 053 Days (12-hr day; 1. 5E6 OH/cm3)Half-Life = 0. 639 HrsOzone Reaction: No Ozone Reaction EstimationFraction sorbed to airborne particulates (phi): 0. 0511 (Junge, Mackay)Note: the sorbed fraction may be resistant to atmospheric oxidationSoil Adsorption Coefficient (PCKOCWIN v1. 66): Koc : 1. 329E+004Log Koc: 4. 124 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 = 2. 041 (BCF = 110)log Kow used: 3. 56 (expkow database)Volatilization from Water: Henry LC: 6. 43E-010 atm-m3/mole (estimated by Group SAR Method)Half-Life from Model River: 1. 327E+006 hours (5. 527E+004 days)Half-Life from Model Lake : 1. 447E+007 hours (6. 03E+005 days)Removal In Wastewater Treatment: Total removal: 14. 47 percentTotal biodegradation: 0. 20 percentTotal sludge adsorption: 14. 27 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 0. 00969 1. 28 1000 Water 12. 6 900 1000 Soil 86. 3 1. 8e+003 1000 Sediment 1. 05 8. 1e+003 0 Persistence Time: 1. 64e+003 hr
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