Try beta.chemspider
N-(4-{[(4-Chloro-3,5-dimethylphenoxy)acetyl]amino}-2-methoxyphenyl)-2-thiophenecarboxamide
Cc1cc(cc(c1Cl)C)OCC(=O)Nc2ccc(c(c2)OC)NC(=O)c3cccs3
InChI=1S/C22H21ClN2O4S/c1-13-9-16(10-14(2)21(13)23)29-12-20(26)24-15-6-7-17(18(11-15)28-3)25-22(27)19-5-4-8-30-19/h4-11H,12H2,1-3H3,(H,24,26)(H,25,27)
HMEQRRHHPVBFPH-UHFFFAOYSA-N
CSID:1053255, http://www.chemspider.com/Chemical-Structure.1053255.html (accessed 08:45, Apr 26, 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) = 4.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 665.40 (Adapted Stein & Brown method) Melting Pt (deg C): 289.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.6E-015 (Modified Grain method) Subcooled liquid VP: 1.4E-012 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): 0.1846 log Kow used: 4.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0055036 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.97E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.074E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.61 (KowWin est) Log Kaw used: -13.094 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.704 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1468 Biowin2 (Non-Linear Model) : 0.9967 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6350 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4685 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2368 Biowin6 (MITI Non-Linear Model): 0.0164 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9065 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): 1.87E-010 Pa (1.4E-012 mm Hg) Log Koa (Koawin est ): 17.704 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.61E+004 Octanol/air (Koa) model: 1.24E+005 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 = 128.4860 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.999 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 : 1.543E+004 Log Koc: 4.188 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 = 2.851 (BCF = 710.2) log Kow used: 4.61 (estimated) Volatilization from Water: Henry LC: 1.97E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.269E+011 hours (2.612E+010 days) Half-Life from Model Lake : 6.839E+012 hours (2.85E+011 days) Removal In Wastewater Treatment: Total removal: 61.67 percent Total biodegradation: 0.56 percent Total sludge adsorption: 61.10 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 0.00332 2 1000 Water 3.82 4.32e+003 1000 Soil 88.6 8.64e+003 1000 Sediment 7.56 3.89e+004 0 Persistence Time: 7.69e+003 hr
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