Try beta.chemspider
Methyl N-(thioxomethylene)-beta-alaninate
COC(=O)CCN=C=S
InChI=1S/C5H7NO2S/c1-8-5(7)2-3-6-4-9/h2-3H2,1H3
VLIJIUDWAKBKSO-UHFFFAOYSA-N
CSID:123876, http://www.chemspider.com/Chemical-Structure.123876.html (accessed 19:07, May 16, 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) = 1.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 206.22 (Adapted Stein & Brown method) Melting Pt (deg C): 8.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.264 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5805 log Kow used: 1.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9167 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiocyanates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.82E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.688E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.33 (KowWin est) Log Kaw used: -3.396 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.726 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8526 Biowin2 (Non-Linear Model) : 0.9935 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0186 (weeks ) Biowin4 (Primary Survey Model) : 3.8672 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7232 Biowin6 (MITI Non-Linear Model): 0.8401 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9803 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 32.4 Pa (0.243 mm Hg) Log Koa (Koawin est ): 4.726 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.26E-008 Octanol/air (Koa) model: 1.31E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.34E-006 Mackay model : 7.41E-006 Octanol/air (Koa) model: 1.04E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.7226 E-12 cm3/molecule-sec Half-Life = 6.209 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 74.513 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.38E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.2 Log Koc: 0.505 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.163E-002 L/mol-sec Kb Half-Life at pH 8: 130.161 days Kb Half-Life at pH 7: 3.564 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.325 (BCF = 2.115) log Kow used: 1.33 (estimated) Volatilization from Water: Henry LC: 9.82E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 73.07 hours (3.044 days) Half-Life from Model Lake : 898.1 hours (37.42 days) Removal In Wastewater Treatment: Total removal: 2.47 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 percent Total to Air: 0.55 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 6.52 149 1000 Water 38.8 360 1000 Soil 54.6 720 1000 Sediment 0.0853 3.24e+003 0 Persistence Time: 382 hr
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