Try beta.chemspider
- 5 of 5 defined stereocentres
(2R,3R,4aR,5S,8aR)-2,3-Diisobutoxy-5-methoxy-2,3-dimethyltetrahydro-5H-pyrano[3,4-b][1,4]dioxin-8(7H)-one
O=C1CO[C@H](OC)[C@@H]2O[C@@](OCC(C)C)([C@@](O[C@@H]12)(OCC(C)C)C)C
InChI=1S/C18H32O7/c1-11(2)8-22-17(5)18(6,23-9-12(3)4)25-15-14(24-17)13(19)10-21-16(15)20-7/h11-12,14-16H,8-10H2,1-7H3/t14-,15+,16-,17+,18+/m0/s1
LVZCEAMARMVZDC-IGKNDFSCSA-N
CSID:9756048, http://www.chemspider.com/Chemical-Structure.9756048.html (accessed 05:52, Jun 13, 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) = 3.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 396.19 (Adapted Stein & Brown method) Melting Pt (deg C): 146.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.42E-006 (Modified Grain method) Subcooled liquid VP: 2.42E-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): 3.323 log Kow used: 3.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7480.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.97E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.027E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.76 (KowWin est) Log Kaw used: -11.487 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.247 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.8692 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9039 (months ) Biowin4 (Primary Survey Model) : 2.9402 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0410 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6062 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): 0.00323 Pa (2.42E-005 mm Hg) Log Koa (Koawin est ): 15.247 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00093 Octanol/air (Koa) model: 434 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0325 Mackay model : 0.0692 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 110.7374 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.159 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0509 (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 = 2.192 (BCF = 155.5) log Kow used: 3.76 (estimated) Volatilization from Water: Henry LC: 7.97E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.395E+010 hours (5.811E+008 days) Half-Life from Model Lake : 1.521E+011 hours (6.34E+009 days) Removal In Wastewater Treatment: Total removal: 20.42 percent Total biodegradation: 0.24 percent Total sludge adsorption: 20.18 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 3.93e-007 2.32 1000 Water 8.8 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 1.46 1.3e+004 0 Persistence Time: 2.88e+003 hr
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