Try beta.chemspider
- 2 of 2 defined stereocentres
Dimethyl (4R,5R)-2-phenyl-1,3-dioxolane-4,5-dicarboxylate
COC(=O)[C@H]1[C@@H](OC(O1)c2ccccc2)C(=O)OC
InChI=1S/C13H14O6/c1-16-11(14)9-10(12(15)17-2)19-13(18-9)8-6-4-3-5-7-8/h3-7,9-10,13H,1-2H3/t9-,10-/m1/s1
FMSYNRGOFIGJMM-NXEZZACHSA-N
CSID:628210, http://www.chemspider.com/Chemical-Structure.628210.html (accessed 16:15, May 23, 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) = 1.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 329.36 (Adapted Stein & Brown method) Melting Pt (deg C): 12.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000405 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1607 log Kow used: 1.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15214 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.11E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.829E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.26 (KowWin est) Log Kaw used: -7.680 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.940 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4025 Biowin2 (Non-Linear Model) : 0.9111 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8959 (weeks ) Biowin4 (Primary Survey Model) : 3.9069 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6675 Biowin6 (MITI Non-Linear Model): 0.5400 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3592 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.054 Pa (0.000405 mm Hg) Log Koa (Koawin est ): 8.940 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.56E-005 Octanol/air (Koa) model: 0.000214 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.002 Mackay model : 0.00442 Octanol/air (Koa) model: 0.0168 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.3811 E-12 cm3/molecule-sec Half-Life = 0.695 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.345 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00321 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.248E-001 L/mol-sec Kb Half-Life at pH 8: 24.697 days Kb Half-Life at pH 7: 246.975 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.271 (BCF = 1.867) log Kow used: 1.26 (estimated) Volatilization from Water: Henry LC: 5.11E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.87E+006 hours (7.79E+004 days) Half-Life from Model Lake : 2.04E+007 hours (8.498E+005 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 0.011 16.7 1000 Water 32.1 360 1000 Soil 67.8 720 1000 Sediment 0.0689 3.24e+003 0 Persistence Time: 626 hr
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