Try beta.chemspider
- 3 of 3 defined stereocentres
(3R,6S,8aR)-6-Benzyl-3-phenylhexahydro-5H-[1,3]oxazolo[3,2-a]pyridin-5-one
O=C3N2[C@H](c1ccccc1)CO[C@@H]2CC[C@H]3Cc4ccccc4
InChI=1S/C20H21NO2/c22-20-17(13-15-7-3-1-4-8-15)11-12-19-21(20)18(14-23-19)16-9-5-2-6-10-16/h1-10,17-19H,11-14H2/t17-,18-,19+/m0/s1
VXLZPVAMANHALJ-GBESFXJTSA-N
CSID:9697189, http://www.chemspider.com/Chemical-Structure.9697189.html (accessed 01:45, Jul 6, 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) = 3.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 453.53 (Adapted Stein & Brown method) Melting Pt (deg C): 181.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.46E-009 (Modified Grain method) Subcooled liquid VP: 4.02E-007 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): 7.076 log Kow used: 3.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.121 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.73E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.407E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.74 (KowWin est) Log Kaw used: -8.817 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.557 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7748 Biowin2 (Non-Linear Model) : 0.8890 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4262 (weeks-months) Biowin4 (Primary Survey Model) : 3.5412 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0265 Biowin6 (MITI Non-Linear Model): 0.0223 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8768 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): 5.36E-005 Pa (4.02E-007 mm Hg) Log Koa (Koawin est ): 12.557 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.056 Octanol/air (Koa) model: 0.885 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.669 Mackay model : 0.817 Octanol/air (Koa) model: 0.986 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 87.7048 E-12 cm3/molecule-sec Half-Life = 0.122 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.463 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.743 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.099E+004 Log Koc: 4.322 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 = 2.182 (BCF = 152) log Kow used: 3.74 (estimated) Volatilization from Water: Henry LC: 3.73E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.752E+007 hours (1.147E+006 days) Half-Life from Model Lake : 3.002E+008 hours (1.251E+007 days) Removal In Wastewater Treatment: Total removal: 19.74 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.50 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 0.001 2.93 1000 Water 11.3 900 1000 Soil 87.2 1.8e+003 1000 Sediment 1.45 8.1e+003 0 Persistence Time: 1.85e+003 hr
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