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- 3 of 3 defined stereocentres
(4R,5S,6R)-4,5,6-Trihydroxy-3-(hydroxymethyl)-2-cyclohexen-1-one
O=C1\C=C(\CO)[C@@H](O)[C@H](O)[C@H]1O
InChI=1S/C7H10O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h1,5-8,10-12H,2H2/t5-,6+,7+/m1/s1
WQMTVIWUDHFWNR-VQVTYTSYSA-N
CSID:9291675, http://www.chemspider.com/Chemical-Structure.9291675.html (accessed 23:42, Jun 3, 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) = -1.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 377.83 (Adapted Stein & Brown method) Melting Pt (deg C): 135.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.28E-008 (Modified Grain method) Subcooled liquid VP: 1.64E-007 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): 6.399e+005 log Kow used: -1.21 (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: Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.86E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.584E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.21 (KowWin est) Log Kaw used: -7.932 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.722 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3064 Biowin2 (Non-Linear Model) : 0.9896 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4317 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0921 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0493 Biowin6 (MITI Non-Linear Model): 0.9182 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0461 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): 2.19E-005 Pa (1.64E-007 mm Hg) Log Koa (Koawin est ): 6.722 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.137 Octanol/air (Koa) model: 1.29E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.832 Mackay model : 0.916 Octanol/air (Koa) model: 0.000104 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 129.2261 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.993 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.874 (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: -1.21 (estimated) Volatilization from Water: Henry LC: 2.86E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.702E+006 hours (1.126E+005 days) Half-Life from Model Lake : 2.947E+007 hours (1.228E+006 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 0.0529 1.29 1000 Water 36.3 208 1000 Soil 63.6 416 1000 Sediment 0.0628 1.87e+003 0 Persistence Time: 343 hr
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