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5-(3-Fluoro-4-methylphenyl)-N-{3-[(2-methoxyethyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl}-1,2-oxazole-3-carboxamide
Cc1ccc(cc1F)c2cc(no2)C(=O)Nc3c(c4c(s3)CCCC4)C(=O)NCCOC
InChI=1S/C23H24FN3O4S/c1-13-7-8-14(11-16(13)24)18-12-17(27-31-18)21(28)26-23-20(22(29)25-9-10-30-2)15-5-3-4-6-19(15)32-23/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,25,29)(H,26,28)
OASREQCQORZLOM-UHFFFAOYSA-N
CSID:12261815, http://www.chemspider.com/Chemical-Structure.12261815.html (accessed 10:13, May 17, 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) = 4.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 684.17 (Adapted Stein & Brown method) Melting Pt (deg C): 298.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.93E-016 (Modified Grain method) Subcooled liquid VP: 4.43E-013 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): 0.1069 log Kow used: 4.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.3453 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.45E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.213E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.80 (KowWin est) Log Kaw used: -15.227 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.027 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0433 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4395 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3966 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2752 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8216 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): 5.91E-011 Pa (4.43E-013 mm Hg) Log Koa (Koawin est ): 20.027 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.08E+004 Octanol/air (Koa) model: 2.61E+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 = 209.5871 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.612 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.929E+004 Log Koc: 4.285 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 = 2.994 (BCF = 985.8) log Kow used: 4.80 (estimated) Volatilization from Water: Henry LC: 1.45E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.637E+013 hours (3.599E+012 days) Half-Life from Model Lake : 9.422E+014 hours (3.926E+013 days) Removal In Wastewater Treatment: Total removal: 70.37 percent Total biodegradation: 0.63 percent Total sludge adsorption: 69.74 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 9.77e-005 1.22 1000 Water 3.23 4.32e+003 1000 Soil 86.8 8.64e+003 1000 Sediment 9.97 3.89e+004 0 Persistence Time: 8.98e+003 hr
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