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6,7-diethoxy-N-(4-methoxyphenyl)isoquinolin-3-amine
CCOc1cc2cc(ncc2cc1OCC)Nc3ccc(cc3)OC
InChI=1S/C20H22N2O3/c1-4-24-18-10-14-12-20(21-13-15(14)11-19(18)25-5-2)22-16-6-8-17(23-3)9-7-16/h6-13H,4-5H2,1-3H3,(H,21,22)
BPKIDYIGWRBEBL-UHFFFAOYSA-N
CSID:821861, http://www.chemspider.com/Chemical-Structure.821861.html (accessed 02:01, 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) = 4.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 462.85 (Adapted Stein & Brown method) Melting Pt (deg C): 195.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.82E-009 (Modified Grain method) Subcooled liquid VP: 2.35E-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): 0.5891 log Kow used: 4.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.108 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.90E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.887E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.79 (KowWin est) Log Kaw used: -11.698 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.488 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7484 Biowin2 (Non-Linear Model) : 0.9544 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1420 (months ) Biowin4 (Primary Survey Model) : 3.4825 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2992 Biowin6 (MITI Non-Linear Model): 0.0676 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1421 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): 3.13E-005 Pa (2.35E-007 mm Hg) Log Koa (Koawin est ): 16.488 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0957 Octanol/air (Koa) model: 7.55E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.776 Mackay model : 0.885 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 339.9474 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.654 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.83 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.154E+005 Log Koc: 5.062 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 = 2.989 (BCF = 975.3) log Kow used: 4.79 (estimated) Volatilization from Water: Henry LC: 4.9E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.198E+010 hours (9.159E+008 days) Half-Life from Model Lake : 2.398E+011 hours (9.991E+009 days) Removal In Wastewater Treatment: Total removal: 69.95 percent Total biodegradation: 0.62 percent Total sludge adsorption: 69.33 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 1.2e-006 0.755 1000 Water 6.9 1.44e+003 1000 Soil 79.9 2.88e+003 1000 Sediment 13.2 1.3e+004 0 Persistence Time: 3.29e+003 hr
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