6-{[3,5-Bis(ethoxycarbonyl)phenyl]carbamoyl}-3,4-dimethyl-3-cyclohexene-1-carboxylic acid
CCOC(=O)c1cc(cc(c1)NC(=O)C2CC(=C(CC2C(=O)O)C)C)C(=O)OCC
InChI=1S/C22H27NO7/c1-5-29-21(27)14-9-15(22(28)30-6-2)11-16(10-14)23-19(24)17-7-12(3)13(4)8-18(17)20(25)26/h9-11,17-18H,5-8H2,1-4H3,(H,23,24)(H,25,26)
LZRQANCBNIXHPF-UHFFFAOYSA-N
CSID:3293992, http://www.chemspider.com/Chemical-Structure.3293992.html (accessed 14:13, Jun 5, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 576.13 (Adapted Stein & Brown method) Melting Pt (deg C): 248.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.16E-012 (Modified Grain method) Subcooled liquid VP: 3.08E-010 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): 0.3578 log Kow used: 4.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 112.09 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.32E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.781E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.48 (KowWin est) Log Kaw used: -15.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.748 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1800 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8674 (weeks ) Biowin4 (Primary Survey Model) : 4.2944 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6549 Biowin6 (MITI Non-Linear Model): 0.2494 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0850 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): 4.11E-008 Pa (3.08E-010 mm Hg) Log Koa (Koawin est ): 19.748 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 73.1 Octanol/air (Koa) model: 1.37E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 128.7219 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.997 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 120.000000 E-17 cm3/molecule-sec Half-Life = 0.010 Days (at 7E11 mol/cm3) Half-Life = 13.752 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 158.9 Log Koc: 2.201 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.280E-001 L/mol-sec Kb Half-Life at pH 8: 11.020 days Kb Half-Life at pH 7: 110.197 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 4.48 (estimated) Volatilization from Water: Henry LC: 1.32E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.062E+013 hours (3.776E+012 days) Half-Life from Model Lake : 9.886E+014 hours (4.119E+013 days) Removal In Wastewater Treatment: Total removal: 54.97 percent Total biodegradation: 0.51 percent Total sludge adsorption: 54.46 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 1.05e-006 0.206 1000 Water 14.8 360 1000 Soil 79.8 720 1000 Sediment 5.42 3.24e+003 0 Persistence Time: 824 hr
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