Try beta.chemspider
- Double-bond stereo
(2E)-4-[(4-Cyanophenyl)amino]-4-oxo-2-butenoic acid
c1cc(ccc1C#N)NC(=O)/C=C/C(=O)O
InChI=1S/C11H8N2O3/c12-7-8-1-3-9(4-2-8)13-10(14)5-6-11(15)16/h1-6H,(H,13,14)(H,15,16)/b6-5+
RPHFOECPERWGCT-AATRIKPKSA-N
CSID:626393, http://www.chemspider.com/Chemical-Structure.626393.html (accessed 22:47, May 21, 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) = 1.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 450.35 (Adapted Stein & Brown method) Melting Pt (deg C): 189.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.14E-009 (Modified Grain method) Subcooled liquid VP: 4.82E-007 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): 626 log Kow used: 1.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4008.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.47E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.153E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.75 (KowWin est) Log Kaw used: -14.221 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.971 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2345 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9494 (weeks ) Biowin4 (Primary Survey Model) : 4.0616 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4936 Biowin6 (MITI Non-Linear Model): 0.2842 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0738 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): 6.43E-005 Pa (4.82E-007 mm Hg) Log Koa (Koawin est ): 15.971 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0467 Octanol/air (Koa) model: 2.3E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.628 Mackay model : 0.789 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.9612 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 15.8922 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 8.579 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 8.076 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): 0.708 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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: 1.75 (estimated) Volatilization from Water: Henry LC: 1.47E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.856E+012 hours (2.44E+011 days) Half-Life from Model Lake : 6.389E+013 hours (2.662E+012 days) Removal In Wastewater Treatment: Total removal: 2.07 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.98 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 9.81e-009 16.3 1000 Water 25.8 360 1000 Soil 74.1 720 1000 Sediment 0.0722 3.24e+003 0 Persistence Time: 681 hr
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