Try beta.chemspider
- 5 of 5 defined stereocentres
(3aR,6S,6aR)-6-[(R)-[(4R)-2,2-Dimethyl-1,3-dioxolan-4-yl](hydroxy)methyl]-2,2-dimethyldihydrofuro[3,4-d][1,3]dioxol-4(3aH)-one
CC1(OCC(O1)C(C2C3C(C(=O)O2)OC(O3)(C)C)O)C
InChI=1S/C13H20O7/c1-12(2)16-5-6(18-12)7(14)8-9-10(11(15)17-8)20-13(3,4)19-9/h6-10,14H,5H2,1-4H3/t6-,7-,8+,9-,10-/m1/s1
ZAVQWRAEZCFXGE-HOTMZDKISA-N
CSID:9165032, http://www.chemspider.com/Chemical-Structure.9165032.html (accessed 00:12, Jul 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) = 0.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 401.60 (Adapted Stein & Brown method) Melting Pt (deg C): 150.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.78E-009 (Modified Grain method) Subcooled liquid VP: 1.66E-007 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): 1.1e+004 log Kow used: 0.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3536e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.00E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.028E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.73 (KowWin est) Log Kaw used: -13.087 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.817 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8141 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4033 (weeks-months) Biowin4 (Primary Survey Model) : 3.4444 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5209 Biowin6 (MITI Non-Linear Model): 0.0927 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0031 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): 2.21E-005 Pa (1.66E-007 mm Hg) Log Koa (Koawin est ): 13.817 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.136 Octanol/air (Koa) model: 16.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.83 Mackay model : 0.916 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.4470 E-12 cm3/molecule-sec Half-Life = 0.264 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.173 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.873 (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]: 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: 0.73 (estimated) Volatilization from Water: Henry LC: 2E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.971E+011 hours (2.071E+010 days) Half-Life from Model Lake : 5.422E+012 hours (2.259E+011 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 1.84e-007 6.35 1000 Water 43.1 900 1000 Soil 56.8 1.8e+003 1000 Sediment 0.0871 8.1e+003 0 Persistence Time: 1.02e+003 hr
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