Try beta.chemspider
- 3 of 3 defined stereocentres
(3aR,6R,6aS)-6a-Methyl-6-phenyl-1-[(trimethylsilyl)oxy]tetrahydro-1H,3H-furo[3,4-c][1,2]oxazole
O(N2OC[C@H]3CO[C@H](c1ccccc1)[C@@]23C)[Si](C)(C)C
InChI=1S/C15H23NO3Si/c1-15-13(11-18-16(15)19-20(2,3)4)10-17-14(15)12-8-6-5-7-9-12/h5-9,13-14H,10-11H2,1-4H3/t13-,14-,15+/m1/s1
IKOZQTADISBNKP-KFWWJZLASA-N
CSID:9521840, http://www.chemspider.com/Chemical-Structure.9521840.html (accessed 21:54, Jun 15, 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) = 3.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 342.26 (Adapted Stein & Brown method) Melting Pt (deg C): 118.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.38E-005 (Modified Grain method) Subcooled liquid VP: 0.000201 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): 15.96 log Kow used: 3.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 810.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.17E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.758E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.42 (KowWin est) Log Kaw used: -6.887 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.307 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2046 Biowin2 (Non-Linear Model) : 0.0109 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3519 (weeks-months) Biowin4 (Primary Survey Model) : 3.2661 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0069 Biowin6 (MITI Non-Linear Model): 0.0125 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5001 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): 0.0268 Pa (0.000201 mm Hg) Log Koa (Koawin est ): 10.307 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000112 Octanol/air (Koa) model: 0.00498 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00403 Mackay model : 0.00888 Octanol/air (Koa) model: 0.285 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 89.3827 E-12 cm3/molecule-sec Half-Life = 0.120 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.436 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00645 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.733E+004 Log Koc: 4.239 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 = 1.937 (BCF = 86.42) log Kow used: 3.42 (estimated) Volatilization from Water: Henry LC: 3.17E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.164E+005 hours (1.318E+004 days) Half-Life from Model Lake : 3.452E+006 hours (1.438E+005 days) Removal In Wastewater Treatment: Total removal: 11.34 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.17 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 0.0199 2.87 1000 Water 12.8 900 1000 Soil 86.4 1.8e+003 1000 Sediment 0.766 8.1e+003 0 Persistence Time: 1.64e+003 hr
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