Try beta.chemspider
- 4 of 4 defined stereocentres
(1R,2S,3S,5S)-2-[3-(4-Methoxyphenyl)-1,2-oxazol-5-yl]-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane
O(c5ccc(c1noc(c1)[C@H]4[C@@H](c2ccc(cc2)C)C[C@H]3N(C)[C@@H]4CC3)cc5)C
InChI=1S/C25H28N2O2/c1-16-4-6-17(7-5-16)21-14-19-10-13-23(27(19)2)25(21)24-15-22(26-29-24)18-8-11-20(28-3)12-9-18/h4-9,11-12,15,19,21,23,25H,10,13-14H2,1-3H3/t19-,21+,23+,25-/m0/s1
WDCUMSARTHPFTE-VUHNXCBZSA-N
CSID:9467170, http://www.chemspider.com/Chemical-Structure.9467170.html (accessed 17:10, May 17, 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) = 5.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 495.17 (Adapted Stein & Brown method) Melting Pt (deg C): 210.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.91E-010 (Modified Grain method) Subcooled liquid VP: 3.64E-008 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): 0.536 log Kow used: 5.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.036415 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.01E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.729E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.66 (KowWin est) Log Kaw used: -9.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.044 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6532 Biowin2 (Non-Linear Model) : 0.3205 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8031 (months ) Biowin4 (Primary Survey Model) : 2.8707 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1525 Biowin6 (MITI Non-Linear Model): 0.0030 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8944 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): 4.85E-006 Pa (3.64E-008 mm Hg) Log Koa (Koawin est ): 15.044 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.618 Octanol/air (Koa) model: 272 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.957 Mackay model : 0.98 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 111.2547 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.154 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.329E+007 Log Koc: 7.124 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 = 3.660 (BCF = 4573) log Kow used: 5.66 (estimated) Volatilization from Water: Henry LC: 1.01E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.143E+008 hours (4.761E+006 days) Half-Life from Model Lake : 1.246E+009 hours (5.194E+007 days) Removal In Wastewater Treatment: Total removal: 89.99 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.24 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 0.00101 2.31 1000 Water 3.46 1.44e+003 1000 Soil 56.7 2.88e+003 1000 Sediment 39.8 1.3e+004 0 Persistence Time: 4.54e+003 hr
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