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- Double-bond stereo
Ethyl (2E)-4-{[(4-chloro-3-nitrophenyl)carbamothioyl]amino}-4-oxo-2-butenoate
CCOC(=O)/C=C/C(=O)NC(=S)Nc1ccc(c(c1)[N+](=O)[O-])Cl
InChI=1S/C13H12ClN3O5S/c1-2-22-12(19)6-5-11(18)16-13(23)15-8-3-4-9(14)10(7-8)17(20)21/h3-7H,2H2,1H3,(H2,15,16,18,23)/b6-5+
KZCZXCZTCXNGMP-AATRIKPKSA-N
CSID:4720962, http://www.chemspider.com/Chemical-Structure.4720962.html (accessed 14:31, Jun 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) = 3.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.05 (Adapted Stein & Brown method) Melting Pt (deg C): 226.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.49E-011 (Modified Grain method) Subcooled liquid VP: 5.01E-009 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): 3.044 log Kow used: 3.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.5933 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.66E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.397E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.36 (KowWin est) Log Kaw used: -13.451 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.811 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6842 Biowin2 (Non-Linear Model) : 0.9462 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0641 (months ) Biowin4 (Primary Survey Model) : 3.6977 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1502 Biowin6 (MITI Non-Linear Model): 0.0048 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2311 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): 6.68E-007 Pa (5.01E-009 mm Hg) Log Koa (Koawin est ): 16.811 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.49 Octanol/air (Koa) model: 1.59E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.1590 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 16.0900 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 8.467 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 7.977 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.087500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Trans-] Half-Life = 13.097 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.549 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 56.52 Log Koc: 1.752 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.131E-001 L/mol-sec Kb Half-Life at pH 8: 37.643 days Kb Half-Life at pH 7: 1.031 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.889 (BCF = 77.47) log Kow used: 3.36 (estimated) Volatilization from Water: Henry LC: 8.66E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.279E+012 hours (5.328E+010 days) Half-Life from Model Lake : 1.395E+013 hours (5.813E+011 days) Removal In Wastewater Treatment: Total removal: 10.22 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.06 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 1.12e-006 16.1 1000 Water 9.49 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.574 1.3e+004 0 Persistence Time: 2.8e+003 hr
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