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1-{2-[4-(6-Methoxy-2-phenyl-3,4-dihydro-1-naphthalenyl)phenoxy]ethyl}pyrrolidine
COc1ccc2c(c1)CCC(=C2c3ccc(cc3)OCCN4CCCC4)c5ccccc5
InChI=1S/C29H31NO2/c1-31-26-14-16-28-24(21-26)11-15-27(22-7-3-2-4-8-22)29(28)23-9-12-25(13-10-23)32-20-19-30-17-5-6-18-30/h2-4,7-10,12-14,16,21H,5-6,11,15,17-20H2,1H3
JEYWNNAZDLFBFF-UHFFFAOYSA-N
CSID:4263, http://www.chemspider.com/Chemical-Structure.4263.html (accessed 23:01, 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) = 7.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.50 (Adapted Stein & Brown method) Melting Pt (deg C): 228.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.54E-011 (Modified Grain method) Subcooled liquid VP: 3.86E-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): 0.01544 log Kow used: 7.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0027174 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.56E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.212E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.20 (KowWin est) Log Kaw used: -9.510 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.710 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7863 Biowin2 (Non-Linear Model) : 0.8342 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8348 (months ) Biowin4 (Primary Survey Model) : 3.0363 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0075 Biowin6 (MITI Non-Linear Model): 0.0102 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5592 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): 5.15E-007 Pa (3.86E-009 mm Hg) Log Koa (Koawin est ): 16.710 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.83 Octanol/air (Koa) model: 1.26E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 304.3079 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.307 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1965.599976 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 0.840 Min Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.361E+007 Log Koc: 7.373 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 = 4.540 (BCF = 3.468e+004) log Kow used: 7.20 (estimated) Volatilization from Water: Henry LC: 7.56E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.598E+008 hours (6.657E+006 days) Half-Life from Model Lake : 1.743E+009 hours (7.262E+007 days) Removal In Wastewater Treatment: Total removal: 93.92 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.14 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 0.000141 0.0138 1000 Water 1.51 1.44e+003 1000 Soil 30.5 2.88e+003 1000 Sediment 68 1.3e+004 0 Persistence Time: 4.62e+003 hr
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