Try beta.chemspider
- Double-bond stereo
Methyl 2-{[(2,2,2-trichloro-1-{[(2E)-3-phenyl-2-propenoyl]amino}ethyl)carbamothioyl]amino}benzoate
COC(=O)c1ccccc1NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)/C=C/c2ccccc2
InChI=1S/C20H18Cl3N3O3S/c1-29-17(28)14-9-5-6-10-15(14)24-19(30)26-18(20(21,22)23)25-16(27)12-11-13-7-3-2-4-8-13/h2-12,18H,1H3,(H,25,27)(H2,24,26,30)/b12-11+
AGACQMKDYIUYOH-VAWYXSNFSA-N
CSID:4654401, http://www.chemspider.com/Chemical-Structure.4654401.html (accessed 11:34, Jul 7, 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) = 4.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 608.83 (Adapted Stein & Brown method) Melting Pt (deg C): 263.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-013 (Modified Grain method) Subcooled liquid VP: 4.34E-011 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): 0.1296 log Kow used: 4.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.36943 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.78E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.239E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.48 (KowWin est) Log Kaw used: -14.138 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.618 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7203 Biowin2 (Non-Linear Model) : 0.5189 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4455 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3348 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0321 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5392 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): 5.79E-009 Pa (4.34E-011 mm Hg) Log Koa (Koawin est ): 18.618 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 518 Octanol/air (Koa) model: 1.02E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.5999 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 43.2599 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 3.161 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.967 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8491 Log Koc: 3.929 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.751 (BCF = 563) log Kow used: 4.48 (estimated) Volatilization from Water: Henry LC: 1.78E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.257E+012 hours (3.024E+011 days) Half-Life from Model Lake : 7.917E+013 hours (3.299E+012 days) Removal In Wastewater Treatment: Total removal: 54.97 percent Total biodegradation: 0.51 percent Total sludge adsorption: 54.46 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 1.06e-005 5.09 1000 Water 3.6 4.32e+003 1000 Soil 91.2 8.64e+003 1000 Sediment 5.22 3.89e+004 0 Persistence Time: 8.56e+003 hr
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