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- Double-bond stereo
(3Z)-3-[(Dimethylamino)methylene]-1-[4-(trifluoromethyl)phenyl]-2-pyrrolidinone
CN(C)/C=C\1/CCN(C1=O)c2ccc(cc2)C(F)(F)F
InChI=1S/C14H15F3N2O/c1-18(2)9-10-7-8-19(13(10)20)12-5-3-11(4-6-12)14(15,16)17/h3-6,9H,7-8H2,1-2H3/b10-9-
XVJOCEVSSOIDGY-KTKRTIGZSA-N
CSID:1223637, http://www.chemspider.com/Chemical-Structure.1223637.html (accessed 22:52, Jun 15, 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) = 1.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 362.97 (Adapted Stein & Brown method) Melting Pt (deg C): 132.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.43E-006 (Modified Grain method) Subcooled liquid VP: 6.49E-005 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): 433.7 log Kow used: 1.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2538.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.15E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.683E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.81 (KowWin est) Log Kaw used: -7.770 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.580 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0967 Biowin2 (Non-Linear Model) : 0.0020 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7490 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0806 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0397 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6611 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): 0.00865 Pa (6.49E-005 mm Hg) Log Koa (Koawin est ): 9.580 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000347 Octanol/air (Koa) model: 0.000933 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0124 Mackay model : 0.027 Octanol/air (Koa) model: 0.0695 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.0241 E-12 cm3/molecule-sec Half-Life = 0.396 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.750 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.0197 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2995 Log Koc: 3.476 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 = 0.691 (BCF = 4.912) log Kow used: 1.81 (estimated) Volatilization from Water: Henry LC: 4.15E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.379E+006 hours (9.911E+004 days) Half-Life from Model Lake : 2.595E+007 hours (1.081E+006 days) Removal In Wastewater Treatment: Total removal: 2.10 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.01 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 0.00222 6.82 1000 Water 28.8 4.32e+003 1000 Soil 71.1 8.64e+003 1000 Sediment 0.0951 3.89e+004 0 Persistence Time: 2.54e+003 hr
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