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3-{[2-(3,4-Dimethoxyphenyl)ethyl](methyl)amino}-1-(4-ethoxyphenyl)-2,5-pyrrolidinedione
CCOc1ccc(cc1)N2C(=O)CC(C2=O)N(C)CCc3ccc(c(c3)OC)OC
InChI=1S/C23H28N2O5/c1-5-30-18-9-7-17(8-10-18)25-22(26)15-19(23(25)27)24(2)13-12-16-6-11-20(28-3)21(14-16)29-4/h6-11,14,19H,5,12-13,15H2,1-4H3
PXYSFNAOMMSAPS-UHFFFAOYSA-N
CSID:2152329, http://www.chemspider.com/Chemical-Structure.2152329.html (accessed 07:25, Apr 25, 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) = 1.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 595.03 (Adapted Stein & Brown method) Melting Pt (deg C): 256.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.92E-013 (Modified Grain method) Subcooled liquid VP: 9.94E-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): 62.99 log Kow used: 1.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.548 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.80E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.516E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.88 (KowWin est) Log Kaw used: -11.809 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.689 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7963 Biowin2 (Non-Linear Model) : 0.9047 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7836 (months ) Biowin4 (Primary Survey Model) : 3.1274 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1203 Biowin6 (MITI Non-Linear Model): 0.0111 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8414 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): 1.33E-008 Pa (9.94E-011 mm Hg) Log Koa (Koawin est ): 13.689 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 226 Octanol/air (Koa) model: 12 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 179.9235 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.713 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.832E+004 Log Koc: 4.263 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 = 0.751 (BCF = 5.635) log Kow used: 1.88 (estimated) Volatilization from Water: Henry LC: 3.8E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.129E+010 hours (1.304E+009 days) Half-Life from Model Lake : 3.414E+011 hours (1.422E+010 days) Removal In Wastewater Treatment: Total removal: 2.15 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.05 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 0.00422 1.43 1000 Water 26.3 1.44e+003 1000 Soil 73.6 2.88e+003 1000 Sediment 0.0908 1.3e+004 0 Persistence Time: 1.7e+003 hr
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