Try beta.chemspider
3-[(Allylcarbamoyl)sulfanyl]propanoic acid
C=CCNC(=O)SCCC(=O)O
InChI=1S/C7H11NO3S/c1-2-4-8-7(11)12-5-3-6(9)10/h2H,1,3-5H2,(H,8,11)(H,9,10)
GDEQRGWSOAGQOB-UHFFFAOYSA-N
CSID:236189, http://www.chemspider.com/Chemical-Structure.236189.html (accessed 00:29, May 17, 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) = 0.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 383.03 (Adapted Stein & Brown method) Melting Pt (deg C): 148.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.19E-006 (Modified Grain method) Subcooled liquid VP: 2.14E-005 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): 1.929e+004 log Kow used: 0.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.191e+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 : 2.20E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.536E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.94 (KowWin est) Log Kaw used: -9.046 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.986 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8097 Biowin2 (Non-Linear Model) : 0.8781 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0989 (weeks ) Biowin4 (Primary Survey Model) : 4.1539 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4537 Biowin6 (MITI Non-Linear Model): 0.4976 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8803 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): 0.00285 Pa (2.14E-005 mm Hg) Log Koa (Koawin est ): 9.986 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00105 Octanol/air (Koa) model: 0.00238 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0366 Mackay model : 0.0776 Octanol/air (Koa) model: 0.16 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 48.1212 E-12 cm3/molecule-sec Half-Life = 0.222 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.667 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): 0.0571 (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: 0.94 (estimated) Volatilization from Water: Henry LC: 2.2E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.661E+007 hours (1.525E+006 days) Half-Life from Model Lake : 3.994E+008 hours (1.664E+007 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 0.000517 4.33 1000 Water 35.1 360 1000 Soil 64.9 720 1000 Sediment 0.0694 3.24e+003 0 Persistence Time: 606 hr
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