Try beta.chemspider
- 4 of 4 defined stereocentres
2,6-Bis[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]pyridine
n1c(cccc1C/2=N/[C@H]([C@@H](O\2)c3ccccc3)C)C/4=N/[C@@H](C)[C@@H](O\4)c5ccccc5
InChI=1S/C25H23N3O2/c1-16-22(18-10-5-3-6-11-18)29-24(26-16)20-14-9-15-21(28-20)25-27-17(2)23(30-25)19-12-7-4-8-13-19/h3-17,22-23H,1-2H3/t16-,17-,22+,23+/m0/s1
WAQJMWVRZVOTCH-ZCVTWQBDSA-N
CSID:9009930, http://www.chemspider.com/Chemical-Structure.9009930.html (accessed 07:49, 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) = 6.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 523.14 (Adapted Stein & Brown method) Melting Pt (deg C): 223.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.33E-011 (Modified Grain method) Subcooled liquid VP: 7.1E-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): 0.01317 log Kow used: 6.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.086559 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.14E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.117E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.30 (KowWin est) Log Kaw used: -12.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.632 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6599 Biowin2 (Non-Linear Model) : 0.3373 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1506 (months ) Biowin4 (Primary Survey Model) : 3.2653 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3908 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6589 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): 9.47E-007 Pa (7.1E-009 mm Hg) Log Koa (Koawin est ): 18.632 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.17 Octanol/air (Koa) model: 1.05E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.0681 E-12 cm3/molecule-sec Half-Life = 0.323 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.881 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.015E+005 Log Koc: 5.904 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 = 4.153 (BCF = 1.421e+004) log Kow used: 6.30 (estimated) Volatilization from Water: Henry LC: 1.14E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.024E+011 hours (4.266E+009 days) Half-Life from Model Lake : 1.117E+012 hours (4.654E+010 days) Removal In Wastewater Treatment: Total removal: 93.09 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.31 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 5.1e-006 7.76 1000 Water 1.83 1.44e+003 1000 Soil 46.6 2.88e+003 1000 Sediment 51.6 1.3e+004 0 Persistence Time: 5.65e+003 hr
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