Try beta.chemspider
Isopropyl 2-(1,3-dithietan-2-ylidene)-3-[(4-methyl-1,3-thiazol-2-yl)amino]-3-oxopropanoate
Cc1csc(n1)NC(=O)C(=C2SCS2)C(=O)OC(C)C
InChI=1S/C12H14N2O3S3/c1-6(2)17-10(16)8(11-19-5-20-11)9(15)14-12-13-7(3)4-18-12/h4,6H,5H2,1-3H3,(H,13,14,15)
WOUUWUGULFOVHG-UHFFFAOYSA-N
CSID:130636, http://www.chemspider.com/Chemical-Structure.130636.html (accessed 20:22, May 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) = 3.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 486.27 (Adapted Stein & Brown method) Melting Pt (deg C): 206.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.34E-010 (Modified Grain method) Subcooled liquid VP: 6.09E-008 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): 14.83 log Kow used: 3.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5027.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.86E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.152E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.21 (KowWin est) Log Kaw used: -15.932 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.142 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0292 Biowin2 (Non-Linear Model) : 0.9965 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4801 (weeks-months) Biowin4 (Primary Survey Model) : 3.7369 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2190 Biowin6 (MITI Non-Linear Model): 0.0440 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4721 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): 8.12E-006 Pa (6.09E-008 mm Hg) Log Koa (Koawin est ): 19.142 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.369 Octanol/air (Koa) model: 3.4E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.93 Mackay model : 0.967 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.3482 E-12 cm3/molecule-sec Half-Life = 0.253 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.031 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.949 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 577.2 Log Koc: 2.761 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.469E-003 L/mol-sec Kb Half-Life at pH 8: 14.952 years Kb Half-Life at pH 7: 149.517 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.769 (BCF = 58.75) log Kow used: 3.21 (estimated) Volatilization from Water: Henry LC: 2.86E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.721E+014 hours (1.551E+013 days) Half-Life from Model Lake : 4.06E+015 hours (1.691E+014 days) Removal In Wastewater Treatment: Total removal: 7.93 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.79 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 4.48e-010 5.84 1000 Water 12.2 900 1000 Soil 87.4 1.8e+003 1000 Sediment 0.447 8.1e+003 0 Persistence Time: 1.81e+003 hr
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