1-[2-(4-Chlorophenyl)ethyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline
CN1CCc2cc(c(cc2C1CCc3ccc(cc3)Cl)OC)OC
InChI=1S/C20H24ClNO2/c1-22-11-10-15-12-19(23-2)20(24-3)13-17(15)18(22)9-6-14-4-7-16(21)8-5-14/h4-5,7-8,12-13,18H,6,9-11H2,1-3H3
YBCPYHQFUMNOJG-UHFFFAOYSA-N
CSID:15678, http://www.chemspider.com/Chemical-Structure.15678.html (accessed 00:40, Apr 20, 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) = 4.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 422.87 (Adapted Stein & Brown method) Melting Pt (deg C): 167.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.32E-007 (Modified Grain method) MP (exp database): 110.5 deg C Subcooled liquid VP: 2.3E-006 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): 4.683 log Kow used: 4.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.15054 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.29E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.226E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.86 (KowWin est) Log Kaw used: -7.665 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.525 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5684 Biowin2 (Non-Linear Model) : 0.3798 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7075 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9126 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0065 Biowin6 (MITI Non-Linear Model): 0.0120 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4008 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): 0.000307 Pa (2.3E-006 mm Hg) Log Koa (Koawin est ): 12.525 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00978 Octanol/air (Koa) model: 0.822 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.261 Mackay model : 0.439 Octanol/air (Koa) model: 0.985 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 162.8026 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.788 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.35 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.387E+005 Log Koc: 5.142 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 = 3.046 (BCF = 1111) log Kow used: 4.86 (estimated) Volatilization from Water: Henry LC: 5.29E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.058E+006 hours (8.576E+004 days) Half-Life from Model Lake : 2.245E+007 hours (9.356E+005 days) Removal In Wastewater Treatment: Total removal: 72.78 percent Total biodegradation: 0.64 percent Total sludge adsorption: 72.13 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 0.000819 1.58 1000 Water 3.23 4.32e+003 1000 Soil 85.3 8.64e+003 1000 Sediment 11.4 3.89e+004 0 Persistence Time: 8.78e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight