Try beta.chemspider
- 4 of 4 defined stereocentres
Methyl (2R)-hydroxy[(4R,4'R,5R)-2,2,2',2'-tetramethyl-4,4'-bi-1,3-dioxol-5-yl]acetate
CC1(OCC(O1)C2C(OC(O2)(C)C)C(C(=O)OC)O)C
InChI=1S/C13H22O7/c1-12(2)17-6-7(18-12)9-10(8(14)11(15)16-5)20-13(3,4)19-9/h7-10,14H,6H2,1-5H3/t7-,8-,9-,10-/m1/s1
CHXJGIPSUNBIQE-ZYUZMQFOSA-N
CSID:9273386, http://www.chemspider.com/Chemical-Structure.9273386.html (accessed 18:27, 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) = 1.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 356.89 (Adapted Stein & Brown method) Melting Pt (deg C): 124.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.37E-007 (Modified Grain method) Subcooled liquid VP: 3.31E-006 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): 3384 log Kow used: 1.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.1967e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.74E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.804E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.32 (KowWin est) Log Kaw used: -9.951 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.271 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8151 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3989 (weeks-months) Biowin4 (Primary Survey Model) : 3.4415 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5029 Biowin6 (MITI Non-Linear Model): 0.1006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1221 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): 0.000441 Pa (3.31E-006 mm Hg) Log Koa (Koawin est ): 11.271 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0068 Octanol/air (Koa) model: 0.0458 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.197 Mackay model : 0.352 Octanol/air (Koa) model: 0.786 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.7107 E-12 cm3/molecule-sec Half-Life = 0.245 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.936 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.275 (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 : 5.715E-001 L/mol-sec Kb Half-Life at pH 8: 14.037 days Kb Half-Life at pH 7: 140.373 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.315 (BCF = 2.067) log Kow used: 1.32 (estimated) Volatilization from Water: Henry LC: 2.74E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.641E+008 hours (1.517E+007 days) Half-Life from Model Lake : 3.972E+009 hours (1.655E+008 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 4.22e-005 5.87 1000 Water 36.2 900 1000 Soil 63.8 1.8e+003 1000 Sediment 0.0839 8.1e+003 0 Persistence Time: 1.13e+003 hr
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