Try beta.chemspider
- 5 of 9 defined stereocentres
2-(beta-D-Glucopyranosyloxy)-4-hydroxy-6-oxabicyclo[3.1.0]hexane-2-carbonitrile
C1C(C2C(C1(C#N)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O2)O
InChI=1S/C12H17NO8/c13-3-12(1-4(15)9-10(12)20-9)21-11-8(18)7(17)6(16)5(2-14)19-11/h4-11,14-18H,1-2H2/t4?,5-,6-,7+,8-,9?,10?,11+,12?/m1/s1
CDFHUZRDGPRGDK-LOUUASQKSA-N
CSID:160108, http://www.chemspider.com/Chemical-Structure.160108.html (accessed 19:09, May 21, 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) = -3.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 514.75 (Adapted Stein & Brown method) Melting Pt (deg C): 219.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.27E-014 (Modified Grain method) Subcooled liquid VP: 6.3E-012 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: -3.24 (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 : 2.63E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.103E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.24 (KowWin est) Log Kaw used: -15.969 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.729 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4778 Biowin2 (Non-Linear Model) : 0.0441 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0083 (weeks ) Biowin4 (Primary Survey Model) : 3.8096 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9280 Biowin6 (MITI Non-Linear Model): 0.2198 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6155 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): 8.4E-010 Pa (6.3E-012 mm Hg) Log Koa (Koawin est ): 12.729 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.57E+003 Octanol/air (Koa) model: 1.32 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 72.2049 E-12 cm3/molecule-sec Half-Life = 0.148 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.778 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (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 : 3.267E-001 L/mol-sec Ka Half-Life at pH 7: 245.534 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -3.24 (estimated) Volatilization from Water: Henry LC: 2.63E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.877E+014 hours (1.615E+013 days) Half-Life from Model Lake : 4.229E+015 hours (1.762E+014 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 1.26e-005 3.55 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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