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2-{[2-Acetyl-5-(2-methyl-2-propanyl)-3-thienyl]carbamoyl}benzoic acid
CC(=O)c1c(cc(s1)C(C)(C)C)NC(=O)c2ccccc2C(=O)O
InChI=1S/C18H19NO4S/c1-10(20)15-13(9-14(24-15)18(2,3)4)19-16(21)11-7-5-6-8-12(11)17(22)23/h5-9H,1-4H3,(H,19,21)(H,22,23)
FQRPHLJLYPTTQW-UHFFFAOYSA-N
CSID:2086750, http://www.chemspider.com/Chemical-Structure.2086750.html (accessed 21:39, Jun 15, 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) = 3.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 547.33 (Adapted Stein & Brown method) Melting Pt (deg C): 234.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.37E-012 (Modified Grain method) Subcooled liquid VP: 1.71E-009 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): 5.051 log Kow used: 3.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 29.204 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.28E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.431E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.65 (KowWin est) Log Kaw used: -14.590 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.240 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7930 Biowin2 (Non-Linear Model) : 0.7391 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2349 (months ) Biowin4 (Primary Survey Model) : 3.3869 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4162 Biowin6 (MITI Non-Linear Model): 0.0994 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9878 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): 2.28E-007 Pa (1.71E-009 mm Hg) Log Koa (Koawin est ): 18.240 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 13.2 Octanol/air (Koa) model: 4.27E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 123.4889 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.039 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 35.8 Log Koc: 1.554 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: 3.65 (estimated) Volatilization from Water: Henry LC: 6.28E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.733E+013 hours (7.22E+011 days) Half-Life from Model Lake : 1.89E+014 hours (7.876E+012 days) Removal In Wastewater Treatment: Total removal: 16.92 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.70 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 2.43e-007 2.08 1000 Water 8.95 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.13 1.3e+004 0 Persistence Time: 2.86e+003 hr
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