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- 2 of 2 defined stereocentres
trans-4-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)cyclohexanecarboxylic acid
CC(OC(=O)N[C@H]1CC[C@@H](CC1)C(=O)O)(C)C
InChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13-9-6-4-8(5-7-9)10(14)15/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15)/t8-,9-
KXMRDHPZQHAXML-KYZUINATSA-N
CSID:19594506, http://www.chemspider.com/Chemical-Structure.19594506.html (accessed 15:58, May 19, 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) = 2.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 350.50 (Adapted Stein & Brown method) Melting Pt (deg C): 121.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.41E-005 (Modified Grain method) Subcooled liquid VP: 0.000128 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): 276.5 log Kow used: 2.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8900.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.75E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.633E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.77 (KowWin est) Log Kaw used: -9.949 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.719 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6000 Biowin2 (Non-Linear Model) : 0.3736 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7673 (weeks ) Biowin4 (Primary Survey Model) : 3.9225 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2986 Biowin6 (MITI Non-Linear Model): 0.1418 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0488 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0171 Pa (0.000128 mm Hg) Log Koa (Koawin est ): 12.719 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000176 Octanol/air (Koa) model: 1.29 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00631 Mackay model : 0.0139 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.5880 E-12 cm3/molecule-sec Half-Life = 0.318 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.821 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0101 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 14.47 Log Koc: 1.160 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.900E-006 L/mol-sec Kb Half-Life at pH 8: 1.156E+004 years Kb Half-Life at pH 7: 1.156E+005 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 2.77 (estimated) Volatilization from Water: Henry LC: 2.75E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.321E+008 hours (1.384E+007 days) Half-Life from Model Lake : 3.623E+009 hours (1.51E+008 days) Removal In Wastewater Treatment: Total removal: 4.15 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.04 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 4.93e-005 7.64 1000 Water 17.5 360 1000 Soil 82.3 720 1000 Sediment 0.192 3.24e+003 0 Persistence Time: 767 hr
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