Try beta.chemspider
- 6 of 6 defined stereocentres
(1S,2R,3S,4R,5R,6R)-5-(Hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol
C([C@@H]1[C@H]([C@@H]([C@H]([C@H]2[C@@H]1O2)O)O)O)O
InChI=1S/C7H12O5/c8-1-2-3(9)4(10)5(11)7-6(2)12-7/h2-11H,1H2/t2-,3-,4+,5-,6-,7+/m1/s1
YQLWKYQDOQEWRD-GEGSFZHJSA-N
CSID:144010, http://www.chemspider.com/Chemical-Structure.144010.html (accessed 16:06, 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) = -2.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 352.43 (Adapted Stein & Brown method) Melting Pt (deg C): 114.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-007 (Modified Grain method) Subcooled liquid VP: 1.01E-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): 1e+006 log Kow used: -2.15 (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: Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.91E-013 atm-m3/mole Group Method: 8.88E-024 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.083E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.15 (KowWin est) Log Kaw used: -10.796 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.646 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9512 Biowin2 (Non-Linear Model) : 0.8248 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4411 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1016 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9581 Biowin6 (MITI Non-Linear Model): 0.7315 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.3726 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): 0.000135 Pa (1.01E-006 mm Hg) Log Koa (Koawin est ): 8.646 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0223 Octanol/air (Koa) model: 0.000109 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.446 Mackay model : 0.641 Octanol/air (Koa) model: 0.00862 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.7249 E-12 cm3/molecule-sec Half-Life = 0.269 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.231 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.543 (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 Ka (acid-catalyzed) at 25 deg C : 4.039E-002 L/mol-sec Ka Half-Life at pH 7: 5.438 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -2.15 (estimated) Volatilization from Water: Henry LC: 3.91E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.987E+009 hours (8.281E+007 days) Half-Life from Model Lake : 2.168E+010 hours (9.034E+008 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 2.6e-005 6.46 1000 Water 34.5 208 1000 Soil 65.5 416 1000 Sediment 0.0596 1.87e+003 0 Persistence Time: 387 hr
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