Try beta.chemspider
3-{[3-Carbamoyl-4-(4-isopropylphenyl)-5-methyl-2-thienyl]carbamoyl}-7-isopropylidenebicyclo[2.2.1]heptane-2-carboxylic acid
Cc1c(c(c(s1)NC(=O)C2C3CCC(C2C(=O)O)C3=C(C)C)C(=O)N)c4ccc(cc4)C(C)C
InChI=1S/C27H32N2O4S/c1-12(2)15-6-8-16(9-7-15)20-14(5)34-26(23(20)24(28)30)29-25(31)21-17-10-11-18(19(17)13(3)4)22(21)27(32)33/h6-9,12,17-18,21-22H,10-11H2,1-5H3,(H2,28,30)(H,29,31)(H,32,33)
IIMCIONEANYPFY-UHFFFAOYSA-N
CSID:3661394, http://www.chemspider.com/Chemical-Structure.3661394.html (accessed 05:40, Jul 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) = 6.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 744.30 (Adapted Stein & Brown method) Melting Pt (deg C): 326.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.17E-018 (Modified Grain method) Subcooled liquid VP: 1.07E-014 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): 0.005404 log Kow used: 6.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.065727 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.17E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.880E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.14 (KowWin est) Log Kaw used: -15.476 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.616 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1211 Biowin2 (Non-Linear Model) : 0.9666 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2435 (months ) Biowin4 (Primary Survey Model) : 3.8137 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1278 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3483 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): 1.43E-012 Pa (1.07E-014 mm Hg) Log Koa (Koawin est ): 21.616 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.1E+006 Octanol/air (Koa) model: 1.01E+009 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 = 235.1519 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.546 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 : 4.013E+004 Log Koc: 4.603 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 = 1.750 (BCF = 56.23) log Kow used: 6.14 (estimated) Volatilization from Water: Henry LC: 8.17E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.571E+014 hours (6.546E+012 days) Half-Life from Model Lake : 1.714E+015 hours (7.141E+013 days) Removal In Wastewater Treatment: Total removal: 92.67 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.90 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 0.00152 0.189 1000 Water 2.45 1.44e+003 1000 Soil 39.6 2.88e+003 1000 Sediment 57.9 1.3e+004 0 Persistence Time: 4.35e+003 hr
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