2-Methyl-1-(2-phenylethyl)-1,2,3,4,5,6,7,8-octahydroisoquinoline
CN1CCC2=C(C1CCc3ccccc3)CCCC2
InChI=1S/C18H25N/c1-19-14-13-16-9-5-6-10-17(16)18(19)12-11-15-7-3-2-4-8-15/h2-4,7-8,18H,5-6,9-14H2,1H3
KDCYOWUMMCQWCJ-UHFFFAOYSA-N
CSID:35635, http://www.chemspider.com/Chemical-Structure.35635.html (accessed 11:23, 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) = 5.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 350.40 (Adapted Stein & Brown method) Melting Pt (deg C): 117.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.58E-005 (Modified Grain method) Subcooled liquid VP: 0.000129 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): 5.253 log Kow used: 5.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.8003 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.00E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.011E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.42 (KowWin est) Log Kaw used: -3.434 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.854 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6035 Biowin2 (Non-Linear Model) : 0.3859 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3271 (weeks-months) Biowin4 (Primary Survey Model) : 3.1276 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0335 Biowin6 (MITI Non-Linear Model): 0.0301 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3537 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): 0.0172 Pa (0.000129 mm Hg) Log Koa (Koawin est ): 8.854 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000174 Octanol/air (Koa) model: 0.000175 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00626 Mackay model : 0.0138 Octanol/air (Koa) model: 0.0138 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 223.8200 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.573 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): 0.01 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.655E+005 Log Koc: 5.219 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 = 3.476 (BCF = 2992) log Kow used: 5.42 (estimated) Volatilization from Water: Henry LC: 9E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 105.6 hours (4.4 days) Half-Life from Model Lake : 1286 hours (53.58 days) Removal In Wastewater Treatment: Total removal: 87.20 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.42 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00538 0.191 1000 Water 7.83 900 1000 Soil 49.3 1.8e+003 1000 Sediment 42.9 8.1e+003 0 Persistence Time: 1.76e+003 hr
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