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N-Acetyl-S-(allylcarbamothioyl)cysteine
CC(=O)NC(CSC(=S)NCC=C)C(=O)O
InChI=1S/C9H14N2O3S2/c1-3-4-10-9(15)16-5-7(8(13)14)11-6(2)12/h3,7H,1,4-5H2,2H3,(H,10,15)(H,11,12)(H,13,14)
DJFUZUUKZXAXBZ-UHFFFAOYSA-N
CSID:4675595, http://www.chemspider.com/Chemical-Structure.4675595.html (accessed 03:18, Jul 5, 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) = 1.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 460.21 (Adapted Stein & Brown method) Melting Pt (deg C): 194.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.59E-009 (Modified Grain method) Subcooled liquid VP: 2.74E-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): 2053 log Kow used: 1.16 (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 : 4.59E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.717E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.16 (KowWin est) Log Kaw used: -12.727 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.887 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9850 Biowin2 (Non-Linear Model) : 0.9741 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8831 (weeks ) Biowin4 (Primary Survey Model) : 4.2539 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2631 Biowin6 (MITI Non-Linear Model): 0.1488 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0410 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): 3.65E-005 Pa (2.74E-007 mm Hg) Log Koa (Koawin est ): 13.887 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0821 Octanol/air (Koa) model: 18.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.748 Mackay model : 0.868 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 122.1066 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.051 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.808 (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: 1.16 (estimated) Volatilization from Water: Henry LC: 4.59E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.066E+011 hours (8.608E+009 days) Half-Life from Model Lake : 2.254E+012 hours (9.391E+010 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 5.23e-007 1.93 1000 Water 33.1 360 1000 Soil 66.8 720 1000 Sediment 0.0689 3.24e+003 0 Persistence Time: 620 hr
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