Try beta.chemspider
- 5 of 5 defined stereocentres
[(1S,3R,4S,5R,6R)-4,5-Bis(benzyloxy)-7,7-dichloro-2-oxabicyclo[4.1.0]hept-3-yl]methanol
ClC4(Cl)[C@@H]3[C@@H](OCc1ccccc1)[C@H](OCc2ccccc2)[C@H](O[C@@H]34)CO
InChI=1S/C21H22Cl2O4/c22-21(23)17-19(26-13-15-9-5-2-6-10-15)18(16(11-24)27-20(17)21)25-12-14-7-3-1-4-8-14/h1-10,16-20,24H,11-13H2/t16-,17-,18-,19-,20+/m1/s1
DWTWJQIJXWMJKR-WAPOTWQKSA-N
CSID:8748927, http://www.chemspider.com/Chemical-Structure.8748927.html (accessed 11:25, Jul 12, 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) = 4.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 479.68 (Adapted Stein & Brown method) Melting Pt (deg C): 200.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.09E-011 (Modified Grain method) Subcooled liquid VP: 7.75E-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): 1.839 log Kow used: 4.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22.356 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.53E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.192E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.30 (KowWin est) Log Kaw used: -13.841 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.141 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4812 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9141 (months ) Biowin4 (Primary Survey Model) : 3.0125 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1878 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4758 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): 1.03E-007 Pa (7.75E-010 mm Hg) Log Koa (Koawin est ): 18.141 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 29 Octanol/air (Koa) model: 3.4E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 64.0756 E-12 cm3/molecule-sec Half-Life = 0.167 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.003 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 191.1 Log Koc: 2.281 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 = 1.962 (BCF = 91.67) log Kow used: 4.30 (estimated) Volatilization from Water: Henry LC: 3.53E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.356E+012 hours (1.398E+011 days) Half-Life from Model Lake : 3.661E+013 hours (1.525E+012 days) Removal In Wastewater Treatment: Total removal: 45.27 percent Total biodegradation: 0.44 percent Total sludge adsorption: 44.83 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 2.43e-006 4.01 1000 Water 8.06 1.44e+003 1000 Soil 87 2.88e+003 1000 Sediment 4.98 1.3e+004 0 Persistence Time: 3.01e+003 hr
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