Try beta.chemspider
- 3 of 4 defined stereocentres
(3R,4S,5R)-5-Methoxy-6,6-dimethyltetrahydro-2H-pyran-2,3,4-triol
O[C@@H]1[C@@H](OC)C(OC(O)[C@@H]1O)(C)C
InChI=1S/C8H16O5/c1-8(2)6(12-3)4(9)5(10)7(11)13-8/h4-7,9-11H,1-3H3/t4-,5+,6+,7?/m0/s1
JHZJVBXDHGYVLJ-CUWOBHIPSA-N
CSID:8617975, http://www.chemspider.com/Chemical-Structure.8617975.html (accessed 22:36, Apr 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) = -1.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 325.48 (Adapted Stein & Brown method) Melting Pt (deg C): 101.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.21E-006 (Modified Grain method) Subcooled liquid VP: 6.79E-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): 4.001e+005 log Kow used: -1.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-013 atm-m3/mole Group Method: 1.77E-019 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.649E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.08 (KowWin est) Log Kaw used: -11.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.255 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2536 Biowin2 (Non-Linear Model) : 0.0070 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0249 (weeks ) Biowin4 (Primary Survey Model) : 3.7858 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7453 Biowin6 (MITI Non-Linear Model): 0.4291 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3047 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000905 Pa (6.79E-006 mm Hg) Log Koa (Koawin est ): 10.255 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00331 Octanol/air (Koa) model: 0.00442 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.107 Mackay model : 0.21 Octanol/air (Koa) model: 0.261 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 124.6375 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.030 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.158 (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: -1.08 (estimated) Volatilization from Water: Henry LC: 1.13E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.183E+009 hours (2.993E+008 days) Half-Life from Model Lake : 7.836E+010 hours (3.265E+009 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 3.01e-006 2.06 1000 Water 39 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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