- 3 of 4 defined stereocentres
(2S,3aS,5S)-2,5-Diphenyl-4-{[4-(3-phenylpropyl)-1-piperidinyl]methyl}hexahydropyrrolo[1,2-b][1,2]oxazole
c1ccc(cc1)CCCC2CCN(CC2)CC3[C@@H]4C[C@H](ON4C[C@@H]3c5ccccc5)c6ccccc6
InChI=1S/C33H40N2O/c1-4-11-26(12-5-1)13-10-14-27-19-21-34(22-20-27)24-31-30(28-15-6-2-7-16-28)25-35-32(31)23-33(36-35)29-17-8-3-9-18-29/h1-9,11-12,15-18,27,30-33H,10,13-14,19-25H2/t30-,31?,32+,33+/m1/s1
WZASNUCKAQFVFE-MGDKXOPJSA-N
CSID:431385, http://www.chemspider.com/Chemical-Structure.431385.html (accessed 09:29, Apr 18, 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) = 8.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 575.24 (Adapted Stein & Brown method) Melting Pt (deg C): 247.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.24E-012 (Modified Grain method) Subcooled liquid VP: 3.25E-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): 0.0002904 log Kow used: 8.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00020086 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.06E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.701E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.81 (KowWin est) Log Kaw used: -9.780 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.590 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8070 Biowin2 (Non-Linear Model) : 0.6251 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7984 (months ) Biowin4 (Primary Survey Model) : 2.7438 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4508 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7095 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): 4.33E-008 Pa (3.25E-010 mm Hg) Log Koa (Koawin est ): 18.590 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 69.2 Octanol/air (Koa) model: 9.55E+005 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 = 151.9463 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.845 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 3.046E+009 Log Koc: 9.484 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 = 2.331 (BCF = 214.2) log Kow used: 8.81 (estimated) Volatilization from Water: Henry LC: 4.06E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.162E+008 hours (1.317E+007 days) Half-Life from Model Lake : 3.449E+009 hours (1.437E+008 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.0112 1.69 1000 Water 1.31 1.44e+003 1000 Soil 33.9 2.88e+003 1000 Sediment 64.8 1.3e+004 0 Persistence Time: 5.11e+003 hr
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