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N-Acetyl-S-(2-chloroethyl)cysteine
CC(=O)NC(CSCCCl)C(=O)O
InChI=1S/C7H12ClNO3S/c1-5(10)9-6(7(11)12)4-13-3-2-8/h6H,2-4H2,1H3,(H,9,10)(H,11,12)
PUOICJBSGWOTFX-UHFFFAOYSA-N
CSID:19962026, http://www.chemspider.com/Chemical-Structure.19962026.html (accessed 04:52, Jul 9, 2024)
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) = 1.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 407.98 (Adapted Stein & Brown method) Melting Pt (deg C): 163.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2E-007 (Modified Grain method) Subcooled liquid VP: 5.31E-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): 2222 log Kow used: 1.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.7497e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.41E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.673E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.36 (KowWin est) Log Kaw used: -12.006 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.366 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8115 Biowin2 (Non-Linear Model) : 0.7834 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8376 (weeks ) Biowin4 (Primary Survey Model) : 4.0125 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4476 Biowin6 (MITI Non-Linear Model): 0.1978 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2729 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): 0.000708 Pa (5.31E-006 mm Hg) Log Koa (Koawin est ): 13.366 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00424 Octanol/air (Koa) model: 5.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.133 Mackay model : 0.253 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.1796 E-12 cm3/molecule-sec Half-Life = 0.394 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.722 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.193 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 14.68 Log Koc: 1.167 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: 1.36 (estimated) Volatilization from Water: Henry LC: 2.41E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.65E+010 hours (1.521E+009 days) Half-Life from Model Lake : 3.981E+011 hours (1.659E+010 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 6.15e-007 9.44 1000 Water 30.9 360 1000 Soil 69 720 1000 Sediment 0.0688 3.24e+003 0 Persistence Time: 638 hr
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