Try beta.chemspider
- 4 of 4 defined stereocentres
Methyl (3R,4R,5R,6S)-4,5,6-trihydroxy-3-[(3-methoxy-3-oxo-1-propen-2-yl)oxy]-1-cyclohexene-1-carboxylate
O=C(OC)/C1=C/[C@@H](O/C(=C)C(=O)OC)[C@H](O)[C@H](O)[C@H]1O
InChI=1S/C12H16O8/c1-5(11(16)18-2)20-7-4-6(12(17)19-3)8(13)10(15)9(7)14/h4,7-10,13-15H,1H2,2-3H3/t7-,8+,9+,10-/m1/s1
VTWHFQDOQSSIID-XFWSIPNHSA-N
CSID:8441576, http://www.chemspider.com/Chemical-Structure.8441576.html (accessed 22:43, Jun 26, 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) = -1.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 399.90 (Adapted Stein & Brown method) Melting Pt (deg C): 111.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.65E-009 (Modified Grain method) Subcooled liquid VP: 3.31E-008 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): 6.571e+005 log Kow used: -1.94 (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: Acrylates Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.12E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.684E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.94 (KowWin est) Log Kaw used: -12.536 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.596 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0875 Biowin2 (Non-Linear Model) : 0.9991 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3138 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2684 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0961 Biowin6 (MITI Non-Linear Model): 0.8332 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0989 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): 4.41E-006 Pa (3.31E-008 mm Hg) Log Koa (Koawin est ): 10.596 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.68 Octanol/air (Koa) model: 0.00968 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.961 Mackay model : 0.982 Octanol/air (Koa) model: 0.436 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 98.1099 E-12 cm3/molecule-sec Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.308 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.268749 E-17 cm3/molecule-sec Half-Life = 0.139 Days (at 7E11 mol/cm3) Half-Life = 3.326 Hrs Fraction sorbed to airborne particulates (phi): 0.971 (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 Kb for pH > 8 at 25 deg C : 5.472E-003 L/mol-sec Kb Half-Life at pH 8: 4.014 years Kb Half-Life at pH 7: 40.139 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -1.94 (estimated) Volatilization from Water: Henry LC: 7.12E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.396E+011 hours (5.817E+009 days) Half-Life from Model Lake : 1.523E+012 hours (6.346E+010 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 7.01e-006 1.46 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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