- 1 of 1 defined stereocentres
(2S)-3-Cyclohexyl-2-hydroxypropanoic acid
C1CCC(CC1)C[C@@H](C(=O)O)O
InChI=1S/C9H16O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h7-8,10H,1-6H2,(H,11,12)/t8-/m0/s1
WMHUKKRNWMPXKB-QMMMGPOBSA-N
CSID:18758031, http://www.chemspider.com/Chemical-Structure.18758031.html (accessed 14:35, Nov 28, 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) = 2.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 312.52 (Adapted Stein & Brown method) Melting Pt (deg C): 89.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.43E-005 (Modified Grain method) Subcooled liquid VP: 6.03E-005 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): 7584 log Kow used: 2.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.045e+005 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 : 2.74E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.273E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.11 (KowWin est) Log Kaw used: -4.951 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.061 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8970 Biowin2 (Non-Linear Model) : 0.9108 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3431 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1143 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6519 Biowin6 (MITI Non-Linear Model): 0.7456 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4551 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): 0.00804 Pa (6.03E-005 mm Hg) Log Koa (Koawin est ): 7.061 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000373 Octanol/air (Koa) model: 2.82E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0133 Mackay model : 0.029 Octanol/air (Koa) model: 0.000226 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.0121 E-12 cm3/molecule-sec Half-Life = 0.563 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.751 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0211 (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: 2.11 (estimated) Volatilization from Water: Henry LC: 2.74E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2806 hours (116.9 days) Half-Life from Model Lake : 3.072E+004 hours (1280 days) Removal In Wastewater Treatment: Total removal: 2.37 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.26 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.61 13.5 1000 Water 29.2 208 1000 Soil 69 416 1000 Sediment 0.105 1.87e+003 0 Persistence Time: 294 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight