N-Acetyl-S-(2-carboxypropyl)cysteine
CC(CSCC(C(=O)O)NC(=O)C)C(=O)O
InChI=1S/C9H15NO5S/c1-5(8(12)13)3-16-4-7(9(14)15)10-6(2)11/h5,7H,3-4H2,1-2H3,(H,10,11)(H,12,13)(H,14,15)
NCVHUCCOTCVUCB-UHFFFAOYSA-N
CSID:19991997, http://www.chemspider.com/Chemical-Structure.19991997.html (accessed 13:21, Mar 28, 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) = 0.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 463.95 (Adapted Stein & Brown method) Melting Pt (deg C): 195.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.53E-009 (Modified Grain method) Subcooled liquid VP: 2.21E-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): 1.645e+004 log Kow used: 0.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 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 : 6.76E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.039E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.19 (KowWin est) Log Kaw used: -16.559 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.749 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9844 Biowin2 (Non-Linear Model) : 0.9691 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3233 (days-weeks ) Biowin4 (Primary Survey Model) : 4.4647 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4578 Biowin6 (MITI Non-Linear Model): 0.3063 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2029 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): 2.95E-005 Pa (2.21E-007 mm Hg) Log Koa (Koawin est ): 16.749 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.102 Octanol/air (Koa) model: 1.38E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.786 Mackay model : 0.891 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.5581 E-12 cm3/molecule-sec Half-Life = 0.301 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.610 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.838 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 69.23 Log Koc: 1.840 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: 0.19 (estimated) Volatilization from Water: Henry LC: 6.76E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.367E+015 hours (5.698E+013 days) Half-Life from Model Lake : 1.492E+016 hours (6.216E+014 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.47e-010 7.22 1000 Water 33.8 208 1000 Soil 66.1 416 1000 Sediment 0.0593 1.87e+003 0 Persistence Time: 390 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight