Try beta.chemspider
- 5 of 5 defined stereocentres
(3aR,4R,6R,7R,7aR)-4,6-Dimethoxy-4-{[(2-methoxy-2-propanyl)oxy]methyl}-2,2-dimethyltetrahydro-4H-[1,3]dioxolo[4,5-c]pyran-7-ol
CC1(O[C@@H]2[C@H]([C@@H](O[C@@]([C@@H]2O1)(COC(C)(C)OC)OC)OC)O)C
InChI=1S/C15H28O8/c1-13(2,18-6)20-8-15(19-7)11-10(21-14(3,4)22-11)9(16)12(17-5)23-15/h9-12,16H,8H2,1-7H3/t9-,10-,11-,12-,15-/m1/s1
ZPAGPBOCJJKERB-ACVJOUTJSA-N
CSID:9998549, http://www.chemspider.com/Chemical-Structure.9998549.html (accessed 02:48, Apr 30, 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) = 2.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 378.38 (Adapted Stein & Brown method) Melting Pt (deg C): 140.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.4E-008 (Modified Grain method) Subcooled liquid VP: 7.92E-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): 332.1 log Kow used: 2.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8292e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.23E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.197E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.18 (KowWin est) Log Kaw used: -17.529 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.709 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -2.2372 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9187 (months ) Biowin4 (Primary Survey Model) : 2.9634 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1877 Biowin6 (MITI Non-Linear Model): 0.0034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2078 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): 0.000106 Pa (7.92E-007 mm Hg) Log Koa (Koawin est ): 19.709 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0284 Octanol/air (Koa) model: 1.26E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.506 Mackay model : 0.694 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 87.5432 E-12 cm3/molecule-sec Half-Life = 0.122 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.466 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.6 (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 = 0.980 (BCF = 9.539) log Kow used: 2.18 (estimated) Volatilization from Water: Henry LC: 7.23E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.485E+016 hours (6.189E+014 days) Half-Life from Model Lake : 1.62E+017 hours (6.751E+015 days) Removal In Wastewater Treatment: Total removal: 2.45 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.35 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 1.05e-012 2.93 1000 Water 19.5 1.44e+003 1000 Soil 80.4 2.88e+003 1000 Sediment 0.0979 1.3e+004 0 Persistence Time: 2.07e+003 hr
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