N-(8-Methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(2-phenylethyl)-4-biphenylcarboxamide
CN1C2CCC1C=C(C2)N(CCc3ccccc3)C(=O)c4ccc(cc4)c5ccccc5
InChI=1S/C29H30N2O/c1-30-26-16-17-27(30)21-28(20-26)31(19-18-22-8-4-2-5-9-22)29(32)25-14-12-24(13-15-25)23-10-6-3-7-11-23/h2-15,20,26-27H,16-19,21H2,1H3
ZRNVQJAGAFWHLN-UHFFFAOYSA-N
CSID:2137304, http://www.chemspider.com/Chemical-Structure.2137304.html (accessed 10:26, 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) = 5.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 572.42 (Adapted Stein & Brown method) Melting Pt (deg C): 246.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.52E-012 (Modified Grain method) Subcooled liquid VP: 3.85E-010 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): 0.04629 log Kow used: 5.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0094008 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.42E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.826E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.48 (KowWin est) Log Kaw used: -11.581 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.061 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8621 Biowin2 (Non-Linear Model) : 0.8391 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9255 (months ) Biowin4 (Primary Survey Model) : 3.0967 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3038 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2363 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): 5.13E-008 Pa (3.85E-010 mm Hg) Log Koa (Koawin est ): 17.061 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 58.4 Octanol/air (Koa) model: 2.82E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 126.2135 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.017 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.391E+007 Log Koc: 7.143 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 = 3.520 (BCF = 3309) log Kow used: 5.48 (estimated) Volatilization from Water: Henry LC: 6.42E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.875E+010 hours (7.811E+008 days) Half-Life from Model Lake : 2.045E+011 hours (8.521E+009 days) Removal In Wastewater Treatment: Total removal: 88.02 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.28 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 0.000757 1.31 1000 Water 4.18 1.44e+003 1000 Soil 61.3 2.88e+003 1000 Sediment 34.5 1.3e+004 0 Persistence Time: 4.19e+003 hr
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