Try beta.chemspider
- 3 of 3 defined stereocentres
(1R,2S,4S)-1,2,4-Cyclohexanetricarboxylic acid
C1CC(C(CC1C(=O)O)C(=O)O)C(=O)O
InChI=1S/C9H12O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h4-6H,1-3H2,(H,10,11)(H,12,13)(H,14,15)/t4-,5+,6-/m0/s1
WTNDADANUZETTI-JKUQZMGJSA-N
CSID:9195467, http://www.chemspider.com/Chemical-Structure.9195467.html (accessed 04:56, Jun 1, 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) = 0.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 417.72 (Adapted Stein & Brown method) Melting Pt (deg C): 174.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.75E-008 (Modified Grain method) Subcooled liquid VP: 3.07E-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): 6.913e+004 log Kow used: 0.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23241 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.51E-017 atm-m3/mole Group Method: 6.74E-019 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.601E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.13 (KowWin est) Log Kaw used: -14.647 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.777 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8627 Biowin2 (Non-Linear Model) : 0.8662 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.8152 (days ) Biowin4 (Primary Survey Model) : 4.6925 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7090 Biowin6 (MITI Non-Linear Model): 0.5024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1547 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): 0.000409 Pa (3.07E-006 mm Hg) Log Koa (Koawin est ): 14.777 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00733 Octanol/air (Koa) model: 147 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.209 Mackay model : 0.37 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.4030 E-12 cm3/molecule-sec Half-Life = 0.862 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.348 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.289 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 360.8 Log Koc: 2.557 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: 0.13 (estimated) Volatilization from Water: Henry LC: 6.74E-019 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.277E+015 hours (5.322E+013 days) Half-Life from Model Lake : 1.393E+016 hours (5.806E+014 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1e-010 20.7 1000 Water 26.6 55.9 1000 Soil 73.4 112 1000 Sediment 0.0344 503 0 Persistence Time: 123 hr
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