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7,8-Dimethoxy-3-methyl-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CN1CCc2cc(c(cc2C(C1)c3ccccc3)OC)OC
InChI=1S/C19H23NO2/c1-20-10-9-15-11-18(21-2)19(22-3)12-16(15)17(13-20)14-7-5-4-6-8-14/h4-8,11-12,17H,9-10,13H2,1-3H3
ICPHJSKVAZMKIV-UHFFFAOYSA-N
CSID:4849, http://www.chemspider.com/Chemical-Structure.4849.html (accessed 18:11, May 16, 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) = 3.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 393.63 (Adapted Stein & Brown method) Melting Pt (deg C): 149.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.46E-007 (Modified Grain method) Subcooled liquid VP: 1.19E-005 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): 233.4 log Kow used: 3.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.5251 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.38E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.083E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.21 (KowWin est) Log Kaw used: -7.658 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.868 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9020 Biowin2 (Non-Linear Model) : 0.9822 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0432 (months ) Biowin4 (Primary Survey Model) : 3.1527 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1658 Biowin6 (MITI Non-Linear Model): 0.0604 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0145 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): 0.00159 Pa (1.19E-005 mm Hg) Log Koa (Koawin est ): 10.868 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00189 Octanol/air (Koa) model: 0.0181 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0639 Mackay model : 0.131 Octanol/air (Koa) model: 0.592 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 154.0742 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.833 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0977 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.642E+004 Log Koc: 4.667 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 = 1.774 (BCF = 59.46) log Kow used: 3.21 (estimated) Volatilization from Water: Henry LC: 5.38E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.877E+006 hours (7.82E+004 days) Half-Life from Model Lake : 2.047E+007 hours (8.531E+005 days) Removal In Wastewater Treatment: Total removal: 7.93 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.79 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 0.00272 1.67 1000 Water 10.2 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 0.424 1.3e+004 0 Persistence Time: 2.65e+003 hr
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