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- Charge
- Double-bond stereo
(2Z)-4-[(4-Chlorophenyl)amino]-4-oxo-2-butenoate
Clc1ccc(NC(=O)/C=C\C([O-])=O)cc1
InChI=1S/C10H8ClNO3/c11-7-1-3-8(4-2-7)12-9(13)5-6-10(14)15/h1-6H,(H,12,13)(H,14,15)/p-1/b6-5-
FBTQVXSNFILAQY-WAYWQWQTSA-M
CSID:5622513, http://www.chemspider.com/Chemical-Structure.5622513.html (accessed 01:08, 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) = 2.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 422.25 (Adapted Stein & Brown method) Melting Pt (deg C): 176.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.4E-008 (Modified Grain method) Subcooled liquid VP: 2.38E-006 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): 350.1 log Kow used: 2.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2878.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.427E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.30 (KowWin est) Log Kaw used: -12.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.635 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7405 Biowin2 (Non-Linear Model) : 0.7547 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8043 (weeks ) Biowin4 (Primary Survey Model) : 3.9479 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4001 Biowin6 (MITI Non-Linear Model): 0.1612 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4761 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): 0.000317 Pa (2.38E-006 mm Hg) Log Koa (Koawin est ): 14.635 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00945 Octanol/air (Koa) model: 106 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.255 Mackay model : 0.431 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.8839 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 20.8149 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 6.455 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 6.166 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): 0.343 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 11.12 Log Koc: 1.046 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: 2.30 (estimated) Volatilization from Water: Henry LC: 1.13E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.783E+010 hours (3.243E+009 days) Half-Life from Model Lake : 8.49E+011 hours (3.538E+010 days) Removal In Wastewater Treatment: Total removal: 2.64 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.54 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 3.02e-007 12.4 1000 Water 20 360 1000 Soil 79.9 720 1000 Sediment 0.103 3.24e+003 0 Persistence Time: 739 hr
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