Try beta.chemspider
(6,7-Dimethoxy-1-isoquinolinyl)(3,4-dimethoxyphenyl)methanone
COc1ccc(cc1OC)C(=O)c2c3cc(c(cc3ccn2)OC)OC
InChI=1S/C20H19NO5/c1-23-15-6-5-13(10-16(15)24-2)20(22)19-14-11-18(26-4)17(25-3)9-12(14)7-8-21-19/h5-11H,1-4H3
QJTBIAMBPGGIGI-UHFFFAOYSA-N
CSID:87524, http://www.chemspider.com/Chemical-Structure.87524.html (accessed 12:10, Apr 24, 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) = 2.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 475.87 (Adapted Stein & Brown method) Melting Pt (deg C): 201.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.53E-009 (Modified Grain method) Subcooled liquid VP: 1.11E-007 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): 36.53 log Kow used: 2.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 42.128 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.04E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.947E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.59 (KowWin est) Log Kaw used: -12.906 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.496 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1138 Biowin2 (Non-Linear Model) : 0.9985 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1633 (months ) Biowin4 (Primary Survey Model) : 3.6242 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6187 Biowin6 (MITI Non-Linear Model): 0.3468 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1700 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): 1.48E-005 Pa (1.11E-007 mm Hg) Log Koa (Koawin est ): 15.496 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.203 Octanol/air (Koa) model: 769 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.88 Mackay model : 0.942 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 70.5393 E-12 cm3/molecule-sec Half-Life = 0.152 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.820 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.911 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.316E+004 Log Koc: 4.800 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 = 0.452 (BCF = 2.83) log Kow used: 2.59 (estimated) Volatilization from Water: Henry LC: 3.04E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.62E+011 hours (1.509E+010 days) Half-Life from Model Lake : 3.95E+012 hours (1.646E+011 days) Removal In Wastewater Treatment: Total removal: 3.38 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.27 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 1.97e-007 3.64 1000 Water 13.7 1.44e+003 1000 Soil 86.2 2.88e+003 1000 Sediment 0.139 1.3e+004 0 Persistence Time: 2.44e+003 hr
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