(6,7-Dimethoxy-1-phenyl-3,4-dihydro-2(1H)-isoquinolinyl)(3-methoxyphenyl)methanone
COc1cccc(c1)C(=O)N2CCc3cc(c(cc3C2c4ccccc4)OC)OC
InChI=1S/C25H25NO4/c1-28-20-11-7-10-19(14-20)25(27)26-13-12-18-15-22(29-2)23(30-3)16-21(18)24(26)17-8-5-4-6-9-17/h4-11,14-16,24H,12-13H2,1-3H3
SWLDRMFQXKCVLJ-UHFFFAOYSA-N
CSID:4332404, http://www.chemspider.com/Chemical-Structure.4332404.html (accessed 22:41, Apr 19, 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) = 4.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.87 (Adapted Stein & Brown method) Melting Pt (deg C): 226.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.29E-011 (Modified Grain method) Subcooled liquid VP: 4.78E-009 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): 0.7095 log Kow used: 4.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0097828 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.01E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.462E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.23 (KowWin est) Log Kaw used: -12.543 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.773 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3441 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0261 (months ) Biowin4 (Primary Survey Model) : 3.6388 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2700 Biowin6 (MITI Non-Linear Model): 0.0749 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4767 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): 6.37E-007 Pa (4.78E-009 mm Hg) Log Koa (Koawin est ): 16.773 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.71 Octanol/air (Koa) model: 1.46E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 100.6129 E-12 cm3/molecule-sec Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.276 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.802E+005 Log Koc: 5.681 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 = 2.558 (BCF = 361.5) log Kow used: 4.23 (estimated) Volatilization from Water: Henry LC: 7.01E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.678E+011 hours (6.99E+009 days) Half-Life from Model Lake : 1.83E+012 hours (7.626E+010 days) Removal In Wastewater Treatment: Total removal: 41.52 percent Total biodegradation: 0.41 percent Total sludge adsorption: 41.11 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 8.93e-006 2.55 1000 Water 8.17 1.44e+003 1000 Soil 87.6 2.88e+003 1000 Sediment 4.27 1.3e+004 0 Persistence Time: 2.99e+003 hr
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