- 1 of 1 defined stereocentres
S-Carbamoyl-L-cysteine
C([C@@H](C(=O)O)N)SC(=O)N
InChI=1S/C4H8N2O3S/c5-2(3(7)8)1-10-4(6)9/h2H,1,5H2,(H2,6,9)(H,7,8)/t2-/m0/s1
YOAUVDYBDJTJJP-REOHCLBHSA-N
CSID:133332, http://www.chemspider.com/Chemical-Structure.133332.html (accessed 09:24, Apr 19, 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) = -3.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 410.01 (Adapted Stein & Brown method) Melting Pt (deg C): 293.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.76E-007 (Modified Grain method) MP (exp database): 164 dec deg C Subcooled liquid VP: 4.74E-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): 6.29e+004 log Kow used: -3.94 (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: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.57E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.045E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.94 (KowWin est) Log Kaw used: -12.193 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.253 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9754 Biowin2 (Non-Linear Model) : 0.9689 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1787 (weeks ) Biowin4 (Primary Survey Model) : 4.2333 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3934 Biowin6 (MITI Non-Linear Model): 0.3508 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0603 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): 0.000632 Pa (4.74E-006 mm Hg) Log Koa (Koawin est ): 8.253 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00475 Octanol/air (Koa) model: 4.4E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.146 Mackay model : 0.275 Octanol/air (Koa) model: 0.0035 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 54.7739 E-12 cm3/molecule-sec Half-Life = 0.195 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.343 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.211 (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: -3.94 (estimated) Volatilization from Water: Henry LC: 1.57E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.778E+010 hours (1.991E+009 days) Half-Life from Model Lake : 5.213E+011 hours (2.172E+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 3.74e-007 4.69 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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