Try beta.chemspider
1-(4-Methoxybenzyl)-2-methyl-1,2,3,4,5,6,7,8-octahydroisoquinoline
CN1CCC2=C(C1Cc3ccc(cc3)OC)CCCC2
InChI=1S/C18H25NO/c1-19-12-11-15-5-3-4-6-17(15)18(19)13-14-7-9-16(20-2)10-8-14/h7-10,18H,3-6,11-13H2,1-2H3
CRXXSGLBECOUQH-UHFFFAOYSA-N
CSID:316203, http://www.chemspider.com/Chemical-Structure.316203.html (accessed 18:09, Apr 23, 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): 362.45 (Adapted Stein & Brown method) Melting Pt (deg C): 124.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.79E-006 (Modified Grain method) Subcooled liquid VP: 6.67E-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): 14.81 log Kow used: 4.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.9877 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.01E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.637E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.79 (KowWin est) Log Kaw used: -4.785 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.575 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5997 Biowin2 (Non-Linear Model) : 0.4396 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2116 (months ) Biowin4 (Primary Survey Model) : 3.1768 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1239 Biowin6 (MITI Non-Linear Model): 0.0414 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4040 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): 0.00889 Pa (6.67E-005 mm Hg) Log Koa (Koawin est ): 9.575 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000337 Octanol/air (Koa) model: 0.000923 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.012 Mackay model : 0.0263 Octanol/air (Koa) model: 0.0687 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 244.5902 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.525 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 120.000000 E-17 cm3/molecule-sec Half-Life = 0.010 Days (at 7E11 mol/cm3) Half-Life = 13.752 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0192 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.388E+004 Log Koc: 4.805 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 = 974.3) log Kow used: 4.79 (estimated) Volatilization from Water: Henry LC: 4.01E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2407 hours (100.3 days) Half-Life from Model Lake : 2.64E+004 hours (1100 days) Removal In Wastewater Treatment: Total removal: 69.96 percent Total biodegradation: 0.62 percent Total sludge adsorption: 69.33 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00455 0.188 1000 Water 10.4 1.44e+003 1000 Soil 69.8 2.88e+003 1000 Sediment 19.9 1.3e+004 0 Persistence Time: 1.98e+003 hr
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