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- 7 of 7 defined stereocentres
(3'R,3aR,5R,6R,6'R,6aR)-5-[(4S)-2,2-Dimethyl-1,3-dioxolan-4-yl]-6'-methoxy-2,2-dimethyl-3',3a,6',6a-tetrahydrospiro[furo[2,3-d][1,3]dioxole-6,2'-pyran]-3'-yl acetate
O=C(O[C@@H]4/C=C\[C@@H](O[C@]14[C@H](O[C@@H]2OC(O[C@H]12)(C)C)[C@H]3OC(OC3)(C)C)OC)C
InChI=1S/C19H28O9/c1-10(20)23-12-7-8-13(21-6)26-19(12)14(11-9-22-17(2,3)25-11)24-16-15(19)27-18(4,5)28-16/h7-8,11-16H,9H2,1-6H3/t11-,12+,13+,14+,15-,16+,19+/m0/s1
FIYKKJCCXPKXCE-CIOPWYNZSA-N
CSID:9318949, http://www.chemspider.com/Chemical-Structure.9318949.html (accessed 23:45, May 20, 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) = 1.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 430.08 (Adapted Stein & Brown method) Melting Pt (deg C): 179.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.73E-008 (Modified Grain method) Subcooled liquid VP: 1.53E-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): 365.9 log Kow used: 1.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3372.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.42E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.371E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.08 (KowWin est) Log Kaw used: -16.236 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.316 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -2.2522 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7574 (months ) Biowin4 (Primary Survey Model) : 2.9705 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1870 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3033 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): 0.000204 Pa (1.53E-006 mm Hg) Log Koa (Koawin est ): 17.316 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0147 Octanol/air (Koa) model: 5.08E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.347 Mackay model : 0.541 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 150.1330 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.855 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 0.444 (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 : 2.805E-003 L/mol-sec Kb Half-Life at pH 8: 7.829 years Kb Half-Life at pH 7: 78.287 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.130 (BCF = 1.347) log Kow used: 1.08 (estimated) Volatilization from Water: Henry LC: 1.42E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.251E+014 hours (3.438E+013 days) Half-Life from Model Lake : 9.001E+015 hours (3.75E+014 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 2.53e-011 0.762 1000 Water 42.2 1.44e+003 1000 Soil 57.7 2.88e+003 1000 Sediment 0.092 1.3e+004 0 Persistence Time: 1.31e+003 hr
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