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3-(3,4-Dihydro-2(1H)-isoquinolinyl)-1-(2,5-dimethoxyphenyl)-2,5-pyrrolidinedione
COc1ccc(c(c1)N2C(=O)CC(C2=O)N3CCc4ccccc4C3)OC
InChI=1S/C21H22N2O4/c1-26-16-7-8-19(27-2)17(11-16)23-20(24)12-18(21(23)25)22-10-9-14-5-3-4-6-15(14)13-22/h3-8,11,18H,9-10,12-13H2,1-2H3
JWHZZUJIHPNWPH-UHFFFAOYSA-N
CSID:2206350, http://www.chemspider.com/Chemical-Structure.2206350.html (accessed 23:20, 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) = 1.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 568.46 (Adapted Stein & Brown method) Melting Pt (deg C): 244.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.03E-012 (Modified Grain method) Subcooled liquid VP: 4.87E-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): 287.2 log Kow used: 1.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26.175 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 : 1.77E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.408E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.45 (KowWin est) Log Kaw used: -11.140 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.590 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6863 Biowin2 (Non-Linear Model) : 0.6584 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9435 (months ) Biowin4 (Primary Survey Model) : 3.1168 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0735 Biowin6 (MITI Non-Linear Model): 0.0051 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0396 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): 6.49E-008 Pa (4.87E-010 mm Hg) Log Koa (Koawin est ): 12.590 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 46.2 Octanol/air (Koa) model: 0.955 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.987 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 248.0555 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.517 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 : 3468 Log Koc: 3.540 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 = 0.413 (BCF = 2.587) log Kow used: 1.45 (estimated) Volatilization from Water: Henry LC: 1.77E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.332E+009 hours (2.638E+008 days) Half-Life from Model Lake : 6.907E+010 hours (2.878E+009 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 0.00451 1.03 1000 Water 36.2 1.44e+003 1000 Soil 63.7 2.88e+003 1000 Sediment 0.0906 1.3e+004 0 Persistence Time: 1.39e+003 hr
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