S-[(2-Chloroethyl)carbamoyl]cysteine
C(CCl)NC(=O)SCC(C(=O)O)N
InChI=1S/C6H11ClN2O3S/c7-1-2-9-6(12)13-3-4(8)5(10)11/h4H,1-3,8H2,(H,9,12)(H,10,11)
JFWAKRSZKNRPNA-UHFFFAOYSA-N
CSID:19980608, http://www.chemspider.com/Chemical-Structure.19980608.html (accessed 17:47, Dec 9, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -2.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 460.68 (Adapted Stein & Brown method) Melting Pt (deg C): 301.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.19E-010 (Modified Grain method) Subcooled liquid VP: 2.67E-007 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): 2815 log Kow used: -2.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9949e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.61E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.320E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.73 (KowWin est) Log Kaw used: -12.182 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.452 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8343 Biowin2 (Non-Linear Model) : 0.6681 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8674 (weeks ) Biowin4 (Primary Survey Model) : 4.0426 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3074 Biowin6 (MITI Non-Linear Model): 0.0998 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0976 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.56E-005 Pa (2.67E-007 mm Hg) Log Koa (Koawin est ): 9.452 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0843 Octanol/air (Koa) model: 0.000695 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.753 Mackay model : 0.871 Octanol/air (Koa) model: 0.0527 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.6890 E-12 cm3/molecule-sec Half-Life = 0.239 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.872 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.812 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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: -2.73 (estimated) Volatilization from Water: Henry LC: 1.61E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.475E+010 hours (2.281E+009 days) Half-Life from Model Lake : 5.973E+011 hours (2.489E+010 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 percent Total 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 3.27e-006 5.74 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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