5-(3,4-Dimethoxyphenyl)-1-(4-methoxyphenyl)-3-[(4-methoxyphenyl)amino]-1,5-dihydro-2H-pyrrol-2-one
COc1ccc(cc1)NC2=CC(N(C2=O)c3ccc(cc3)OC)c4ccc(c(c4)OC)OC
InChI=1S/C26H26N2O5/c1-30-20-10-6-18(7-11-20)27-22-16-23(17-5-14-24(32-3)25(15-17)33-4)28(26(22)29)19-8-12-21(31-2)13-9-19/h5-16,23,27H,1-4H3
WJZOKOUQLAGZTP-UHFFFAOYSA-N
CSID:2140376, http://www.chemspider.com/Chemical-Structure.2140376.html (accessed 21:03, Mar 28, 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) = 4.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 593.69 (Adapted Stein & Brown method) Melting Pt (deg C): 256.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.22E-013 (Modified Grain method) Subcooled liquid VP: 1.08E-010 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): 0.4672 log Kow used: 4.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.074589 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.12E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.049E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.13 (KowWin est) Log Kaw used: -14.479 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.609 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0390 Biowin2 (Non-Linear Model) : 0.9984 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7908 (months ) Biowin4 (Primary Survey Model) : 3.6091 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2221 Biowin6 (MITI Non-Linear Model): 0.0236 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7060 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): 1.44E-008 Pa (1.08E-010 mm Hg) Log Koa (Koawin est ): 18.609 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 208 Octanol/air (Koa) model: 9.98E+005 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 = 118.9372 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.079 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.111E+006 Log Koc: 6.046 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 = 2.479 (BCF = 301.3) log Kow used: 4.13 (estimated) Volatilization from Water: Henry LC: 8.12E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.524E+013 hours (6.348E+011 days) Half-Life from Model Lake : 1.662E+014 hours (6.925E+012 days) Removal In Wastewater Treatment: Total removal: 36.33 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.96 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 5.39e-006 1.98 1000 Water 8.32 1.44e+003 1000 Soil 88.3 2.88e+003 1000 Sediment 3.42 1.3e+004 0 Persistence Time: 2.96e+003 hr
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