N-{3-[2-(3,4-Dimethylphenyl)-2-oxoethoxy]phenyl}-2-thiophenecarboxamide
Cc1ccc(cc1C)C(=O)COc2cccc(c2)NC(=O)c3cccs3
InChI=1S/C21H19NO3S/c1-14-8-9-16(11-15(14)2)19(23)13-25-18-6-3-5-17(12-18)22-21(24)20-7-4-10-26-20/h3-12H,13H2,1-2H3,(H,22,24)
PUYOLMWBJVPWHS-UHFFFAOYSA-N
CSID:1025697, http://www.chemspider.com/Chemical-Structure.1025697.html (accessed 23:33, Mar 28, 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) = 4.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 549.49 (Adapted Stein & Brown method) Melting Pt (deg C): 235.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.02E-012 (Modified Grain method) Subcooled liquid VP: 1.5E-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): 0.6668 log Kow used: 4.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.27443 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.51E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.784E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.54 (KowWin est) Log Kaw used: -11.734 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.274 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0318 Biowin2 (Non-Linear Model) : 0.9695 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1071 (months ) Biowin4 (Primary Survey Model) : 3.4438 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2790 Biowin6 (MITI Non-Linear Model): 0.0608 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6175 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): 2E-007 Pa (1.5E-009 mm Hg) Log Koa (Koawin est ): 16.274 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 15 Octanol/air (Koa) model: 4.61E+003 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 = 155.8575 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.824 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2602 Log Koc: 3.415 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 = 1.953 (BCF = 89.8) log Kow used: 4.54 (estimated) Volatilization from Water: Henry LC: 4.51E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.482E+010 hours (1.034E+009 days) Half-Life from Model Lake : 2.707E+011 hours (1.128E+010 days) Removal In Wastewater Treatment: Total removal: 58.12 percent Total biodegradation: 0.54 percent Total sludge adsorption: 57.58 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 0.000182 1.65 1000 Water 7.6 1.44e+003 1000 Soil 84.2 2.88e+003 1000 Sediment 8.24 1.3e+004 0 Persistence Time: 3.11e+003 hr
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