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- Double-bond stereo
(5E)-1-Allyl-4-methyl-2,6-dioxo-5-({5-[3-(trifluoromethyl)phenyl]-2-furyl}methylene)-1,2,5,6-tetrahydro-3-pyridinecarbonitrile
CC\1=C(C(=O)N(C(=O)/C1=C/c2ccc(o2)c3cccc(c3)C(F)(F)F)CC=C)C#N
InChI=1S/C22H15F3N2O3/c1-3-9-27-20(28)17(13(2)18(12-26)21(27)29)11-16-7-8-19(30-16)14-5-4-6-15(10-14)22(23,24)25/h3-8,10-11H,1,9H2,2H3/b17-11+
OWVMFKNCIPITDD-GZTJUZNOSA-N
CSID:4870939, http://www.chemspider.com/Chemical-Structure.4870939.html (accessed 14:26, Jul 6, 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) = 4.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 596.15 (Adapted Stein & Brown method) Melting Pt (deg C): 257.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.69E-013 (Modified Grain method) Subcooled liquid VP: 9.3E-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): 0.07594 log Kow used: 4.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.45278 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.40E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.922E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.99 (KowWin est) Log Kaw used: -10.008 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.998 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3378 Biowin2 (Non-Linear Model) : 0.0204 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6925 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9132 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2670 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0842 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): 1.24E-008 Pa (9.3E-011 mm Hg) Log Koa (Koawin est ): 14.998 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 242 Octanol/air (Koa) model: 244 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 = 102.5117 E-12 cm3/molecule-sec Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.252 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 4.359000 E-17 cm3/molecule-sec Half-Life = 0.263 Days (at 7E11 mol/cm3) Half-Life = 6.310 Hrs Reaction With Nitrate Radicals May Be Important! 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 : 4.869E+005 Log Koc: 5.687 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 = 3.144 (BCF = 1394) log Kow used: 4.99 (estimated) Volatilization from Water: Henry LC: 2.4E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.954E+008 hours (2.064E+007 days) Half-Life from Model Lake : 5.404E+009 hours (2.252E+008 days) Removal In Wastewater Treatment: Total removal: 77.38 percent Total biodegradation: 0.68 percent Total sludge adsorption: 76.71 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 0.0109 1.79 1000 Water 4.05 4.32e+003 1000 Soil 76.7 8.64e+003 1000 Sediment 19.2 3.89e+004 0 Persistence Time: 6.29e+003 hr
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