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6,7-Diethoxy-1-(4-ethylphenyl)-2-(4-isopropylphenyl)-1,4-dihydro-3(2H)-isoquinolinone
CCc1ccc(cc1)C2c3cc(c(cc3CC(=O)N2c4ccc(cc4)C(C)C)OCC)OCC
InChI=1S/C30H35NO3/c1-6-21-9-11-23(12-10-21)30-26-19-28(34-8-3)27(33-7-2)17-24(26)18-29(32)31(30)25-15-13-22(14-16-25)20(4)5/h9-17,19-20,30H,6-8,18H2,1-5H3
ZLEUZTHNGOBRDX-UHFFFAOYSA-N
CSID:20307553, http://www.chemspider.com/Chemical-Structure.20307553.html (accessed 08:33, Apr 23, 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) = 7.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 585.72 (Adapted Stein & Brown method) Melting Pt (deg C): 252.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.77E-013 (Modified Grain method) Subcooled liquid VP: 1.74E-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): 0.0007272 log Kow used: 7.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.5184e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.31E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.778E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.33 (KowWin est) Log Kaw used: -9.663 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.993 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1677 Biowin2 (Non-Linear Model) : 0.9956 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7929 (months ) Biowin4 (Primary Survey Model) : 3.3416 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0800 Biowin6 (MITI Non-Linear Model): 0.0088 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9678 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): 2.32E-008 Pa (1.74E-010 mm Hg) Log Koa (Koawin est ): 16.993 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 129 Octanol/air (Koa) model: 2.42E+004 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 = 100.7704 E-12 cm3/molecule-sec Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.274 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 : 2.382E+006 Log Koc: 6.377 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 = 4.352 (BCF = 2.25e+004) log Kow used: 7.33 (estimated) Volatilization from Water: Henry LC: 5.31E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.359E+008 hours (9.828E+006 days) Half-Life from Model Lake : 2.573E+009 hours (1.072E+008 days) Removal In Wastewater Treatment: Total removal: 93.95 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.17 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 0.0184 2.55 1000 Water 1.41 1.44e+003 1000 Soil 33.5 2.88e+003 1000 Sediment 65 1.3e+004 0 Persistence Time: 4.97e+003 hr
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