- 2 of 2 defined stereocentres
(4S,5R)-4,5-Dihydroxy-3-oxo-1-cyclohexene-1-carboxylic acid
C1[C@H]([C@@H](C(=O)C=C1C(=O)O)O)O
InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/t5-,6-/m1/s1
SLWWJZMPHJJOPH-PHDIDXHHSA-N
CSID:388830, http://www.chemspider.com/Chemical-Structure.388830.html (accessed 20:19, Dec 3, 2023)
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) = 0.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 368.87 (Adapted Stein & Brown method) Melting Pt (deg C): 133.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.51E-008 (Modified Grain method) Subcooled liquid VP: 6.83E-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): 2.167e+004 log Kow used: 0.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.0881e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.40E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.759E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.98 (KowWin est) Log Kaw used: -10.582 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.562 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0626 Biowin2 (Non-Linear Model) : 0.9521 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4808 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2216 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8720 Biowin6 (MITI Non-Linear Model): 0.8233 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7819 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): 9.11E-005 Pa (6.83E-007 mm Hg) Log Koa (Koawin est ): 11.562 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0329 Octanol/air (Koa) model: 0.0895 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.543 Mackay model : 0.725 Octanol/air (Koa) model: 0.877 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 68.1577 E-12 cm3/molecule-sec Half-Life = 0.157 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.883 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.634 (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: 0.98 (estimated) Volatilization from Water: Henry LC: 6.4E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.2E+009 hours (5.001E+007 days) Half-Life from Model Lake : 1.309E+010 hours (5.456E+008 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 5.16e-005 3.26 1000 Water 31.2 208 1000 Soil 68.7 416 1000 Sediment 0.0586 1.87e+003 0 Persistence Time: 401 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight