- Double-bond stereo
- 1 of 1 defined stereocentres
(3E,4S)-3-Benzylidene-4-(1-methyl-1H-imidazol-4-yl)-2-pyrrolidinone
Cn1cc(nc1)[C@@H]\2CNC(=O)/C2=C/c3ccccc3
InChI=1S/C15H15N3O/c1-18-9-14(17-10-18)13-8-16-15(19)12(13)7-11-5-3-2-4-6-11/h2-7,9-10,13H,8H2,1H3,(H,16,19)/b12-7+/t13-/m1/s1
UKNFHVAQMUDAFF-BWODNOAJSA-N
CSID:4947232, http://www.chemspider.com/Chemical-Structure.4947232.html (accessed 20:28, Nov 30, 2023)
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) = 1.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 486.97 (Adapted Stein & Brown method) Melting Pt (deg C): 206.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.99E-010 (Modified Grain method) Subcooled liquid VP: 5.85E-008 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): 471.4 log Kow used: 1.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1812 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.81E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.942E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.97 (KowWin est) Log Kaw used: -10.706 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.676 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0199 Biowin2 (Non-Linear Model) : 0.9888 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5323 (weeks-months) Biowin4 (Primary Survey Model) : 3.6241 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1593 Biowin6 (MITI Non-Linear Model): 0.0749 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5361 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): 7.8E-006 Pa (5.85E-008 mm Hg) Log Koa (Koawin est ): 12.676 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.385 Octanol/air (Koa) model: 1.16 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.933 Mackay model : 0.969 Octanol/air (Koa) model: 0.989 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 127.8346 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.004 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.951 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4311 Log Koc: 3.635 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 = 0.817 (BCF = 6.558) log Kow used: 1.97 (estimated) Volatilization from Water: Henry LC: 4.81E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.937E+009 hours (8.072E+007 days) Half-Life from Model Lake : 2.113E+010 hours (8.806E+008 days) Removal In Wastewater Treatment: Total removal: 2.22 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.12 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 0.000101 1.01 1000 Water 23.6 900 1000 Soil 76.3 1.8e+003 1000 Sediment 0.088 8.1e+003 0 Persistence Time: 1.4e+003 hr
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