Try beta.chemspider
- 5 of 5 defined stereocentres
[(3aR,5R,5aS,8aS,8bR)-2,2,7,7-Tetramethyltetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-5-yl]methyl acrylate
O=C(OC[C@H]2O[C@@H]3OC(O[C@@H]3[C@H]1OC(O[C@H]12)(C)C)(C)C)\C=C
InChI=1S/C15H22O7/c1-6-9(16)17-7-8-10-11(20-14(2,3)19-10)12-13(18-8)22-15(4,5)21-12/h6,8,10-13H,1,7H2,2-5H3/t8-,10+,11+,12-,13-/m1/s1
PVHFRWORCBIGDM-UUWLPUTASA-N
CSID:9144253, http://www.chemspider.com/Chemical-Structure.9144253.html (accessed 15:17, Jul 7, 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) = 1.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 358.80 (Adapted Stein & Brown method) Melting Pt (deg C): 130.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.22E-006 (Modified Grain method) Subcooled liquid VP: 8.15E-005 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): 1042 log Kow used: 1.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1114.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.02E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.866E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.16 (KowWin est) Log Kaw used: -12.609 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.769 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.3326 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1771 (months ) Biowin4 (Primary Survey Model) : 3.2676 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3952 Biowin6 (MITI Non-Linear Model): 0.0199 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2624 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): 0.0109 Pa (8.15E-005 mm Hg) Log Koa (Koawin est ): 13.769 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000276 Octanol/air (Koa) model: 14.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00987 Mackay model : 0.0216 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 70.8152 E-12 cm3/molecule-sec Half-Life = 0.151 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.812 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.0157 (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 : 5.315E-002 L/mol-sec Kb Half-Life at pH 8: 150.932 days Kb Half-Life at pH 7: 4.132 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.190 (BCF = 1.549) log Kow used: 1.16 (estimated) Volatilization from Water: Henry LC: 6.02E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.724E+011 hours (7.185E+009 days) Half-Life from Model Lake : 1.881E+012 hours (7.838E+010 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 6.22e-008 3.54 1000 Water 41 1.44e+003 1000 Soil 58.9 2.88e+003 1000 Sediment 0.0914 1.3e+004 0 Persistence Time: 1.33e+003 hr
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