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- Double-bond stereo
(2E)-2-(4-Morpholinylcarbonyl)-3-{[3-(trifluoromethyl)phenyl]amino}acrylonitrile
c1cc(cc(c1)N/C=C(\C#N)/C(=O)N2CCOCC2)C(F)(F)F
InChI=1S/C15H14F3N3O2/c16-15(17,18)12-2-1-3-13(8-12)20-10-11(9-19)14(22)21-4-6-23-7-5-21/h1-3,8,10,20H,4-7H2/b11-10+
PRXZTBZJQQUJDP-ZHACJKMWSA-N
CSID:689526, http://www.chemspider.com/Chemical-Structure.689526.html (accessed 17:39, May 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) = 1.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 429.32 (Adapted Stein & Brown method) Melting Pt (deg C): 166.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.58E-008 (Modified Grain method) Subcooled liquid VP: 1.59E-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): 265.1 log Kow used: 1.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 68783 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.48E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.009E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.47 (KowWin est) Log Kaw used: -13.737 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.207 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0083 Biowin2 (Non-Linear Model) : 0.0051 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6871 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1261 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0434 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2022 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): 0.000212 Pa (1.59E-006 mm Hg) Log Koa (Koawin est ): 15.207 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0142 Octanol/air (Koa) model: 395 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.338 Mackay model : 0.531 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.1966 E-12 cm3/molecule-sec Half-Life = 0.213 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.557 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.008750 E-17 cm3/molecule-sec Half-Life = 130.971 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.435 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 301.4 Log Koc: 2.479 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 = 0.429 (BCF = 2.683) log Kow used: 1.47 (estimated) Volatilization from Water: Henry LC: 4.48E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.357E+012 hours (9.821E+010 days) Half-Life from Model Lake : 2.571E+013 hours (1.071E+012 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 4.95e-009 5.11 1000 Water 38.1 4.32e+003 1000 Soil 61.8 8.64e+003 1000 Sediment 0.0979 3.89e+004 0 Persistence Time: 2.03e+003 hr
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