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6-{[3-(Methoxycarbonyl)-6-(2-methyl-2-butanyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-3,4-dimethyl-3-cyclohexene-1-carboxylic acid
CCC(C)(C)C1CCc2c(sc(c2C(=O)OC)NC(=O)C3CC(=C(CC3C(=O)O)C)C)C1
InChI=1S/C25H35NO5S/c1-7-25(4,5)15-8-9-16-19(12-15)32-22(20(16)24(30)31-6)26-21(27)17-10-13(2)14(3)11-18(17)23(28)29/h15,17-18H,7-12H2,1-6H3,(H,26,27)(H,28,29)
PMEJTYIMDWFGBO-UHFFFAOYSA-N
CSID:12802361, http://www.chemspider.com/Chemical-Structure.12802361.html (accessed 20:44, May 9, 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) = 7.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 621.90 (Adapted Stein & Brown method) Melting Pt (deg C): 269.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.04E-014 (Modified Grain method) Subcooled liquid VP: 1.97E-011 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): 0.0007048 log Kow used: 7.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.24104 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Thiophenes-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.46E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.482E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.32 (KowWin est) Log Kaw used: -12.998 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.318 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9102 Biowin2 (Non-Linear Model) : 0.9644 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2678 (weeks-months) Biowin4 (Primary Survey Model) : 3.7112 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0950 Biowin6 (MITI Non-Linear Model): 0.0049 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6441 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): 2.63E-009 Pa (1.97E-011 mm Hg) Log Koa (Koawin est ): 20.318 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.14E+003 Octanol/air (Koa) model: 5.11E+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 = 192.9779 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.665 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 : 8868 Log Koc: 3.948 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.000 (BCF = 10) log Kow used: 7.32 (estimated) Volatilization from Water: Henry LC: 2.46E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.114E+011 hours (2.131E+010 days) Half-Life from Model Lake : 5.578E+012 hours (2.324E+011 days) Removal In Wastewater Treatment: Total removal: 93.94 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.17 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 0.000572 0.196 1000 Water 1.74 900 1000 Soil 38.3 1.8e+003 1000 Sediment 59.9 8.1e+003 0 Persistence Time: 3.82e+003 hr
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