Try beta.chemspider
- 3 of 3 defined stereocentres
(2R,3R,4S)-2-(2-Benzoylphenyl)tetrahydrofuran-3,4-diyl dimethanesulfonate
O=S(=O)(O[C@@H]1[C@H](OS(=O)(=O)C)[C@H](OC1)c3ccccc3C(=O)c2ccccc2)C
InChI=1S/C19H20O8S2/c1-28(21,22)26-16-12-25-18(19(16)27-29(2,23)24)15-11-7-6-10-14(15)17(20)13-8-4-3-5-9-13/h3-11,16,18-19H,12H2,1-2H3/t16-,18+,19-/m0/s1
QPUIATXDHYQDSC-UHOSZYNNSA-N
CSID:8822117, http://www.chemspider.com/Chemical-Structure.8822117.html (accessed 03:32, Aug 3, 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) = 0.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 575.17 (Adapted Stein & Brown method) Melting Pt (deg C): 247.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.25E-012 (Modified Grain method) Subcooled liquid VP: 3.26E-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): 528.7 log Kow used: 0.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3809 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.35E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.370E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.60 (KowWin est) Log Kaw used: -15.522 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.122 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3254 Biowin2 (Non-Linear Model) : 0.0048 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2166 (months ) Biowin4 (Primary Survey Model) : 3.1852 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3695 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6209 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): 4.35E-008 Pa (3.26E-010 mm Hg) Log Koa (Koawin est ): 16.122 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 69 Octanol/air (Koa) model: 3.25E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.6969 E-12 cm3/molecule-sec Half-Life = 0.471 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.655 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3284 Log Koc: 3.516 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 = 0.500 (BCF = 3.162) log Kow used: 0.60 (estimated) Volatilization from Water: Henry LC: 7.35E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.672E+014 hours (6.966E+012 days) Half-Life from Model Lake : 1.824E+015 hours (7.599E+013 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 3.72e-007 11.3 1000 Water 46.8 1.44e+003 1000 Soil 53.2 2.88e+003 1000 Sediment 0.0945 1.3e+004 0 Persistence Time: 1.22e+003 hr
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