- Double-bond stereo
(4E)-4-[Hydroxy(4-methylphenyl)methylene]-1-(2-methoxyethyl)-5-[4-(2-methyl-2-propanyl)phenyl]-2,3-pyrrolidinedione
Cc1ccc(cc1)/C(=C\2/C(N(C(=O)C2=O)CCOC)c3ccc(cc3)C(C)(C)C)/O
InChI=1S/C25H29NO4/c1-16-6-8-18(9-7-16)22(27)20-21(26(14-15-30-5)24(29)23(20)28)17-10-12-19(13-11-17)25(2,3)4/h6-13,21,27H,14-15H2,1-5H3/b22-20+
CDQZVYOQDAXVJR-LSDHQDQOSA-N
CSID:4745637, http://www.chemspider.com/Chemical-Structure.4745637.html (accessed 03:25, Apr 19, 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) = 3.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 580.69 (Adapted Stein & Brown method) Melting Pt (deg C): 250.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.11E-015 (Modified Grain method) Subcooled liquid VP: 5.94E-013 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): 1.492 log Kow used: 3.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.3115 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.74E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.583E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.82 (KowWin est) Log Kaw used: -15.951 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.771 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4458 Biowin2 (Non-Linear Model) : 0.0281 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1087 (months ) Biowin4 (Primary Survey Model) : 3.3630 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0546 Biowin6 (MITI Non-Linear Model): 0.0101 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5589 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): 7.92E-011 Pa (5.94E-013 mm Hg) Log Koa (Koawin est ): 19.771 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.79E+004 Octanol/air (Koa) model: 1.45E+007 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 = 90.9439 E-12 cm3/molecule-sec Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.411 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 516.5 Log Koc: 2.713 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 = 2.244 (BCF = 175.6) log Kow used: 3.82 (estimated) Volatilization from Water: Henry LC: 2.74E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.314E+014 hours (1.797E+013 days) Half-Life from Model Lake : 4.706E+015 hours (1.961E+014 days) Removal In Wastewater Treatment: Total removal: 22.57 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.31 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 3.26e-005 1.18 1000 Water 8.72 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 1.68 1.3e+004 0 Persistence Time: 2.89e+003 hr
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