4-Methyl-N-(4-methylphenyl)-5-phenyl-3-thiophenecarboxamide
Cc1ccc(cc1)NC(=O)c2csc(c2C)c3ccccc3
InChI=1S/C19H17NOS/c1-13-8-10-16(11-9-13)20-19(21)17-12-22-18(14(17)2)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,20,21)
UYSSOMCJJKEFHH-UHFFFAOYSA-N
CSID:701482, http://www.chemspider.com/Chemical-Structure.701482.html (accessed 18:56, Apr 19, 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) = 5.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 505.64 (Adapted Stein & Brown method) Melting Pt (deg C): 215.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.86E-010 (Modified Grain method) Subcooled liquid VP: 1.98E-008 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): 0.2834 log Kow used: 5.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.050351 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.21E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.655E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.38 (KowWin est) Log Kaw used: -8.595 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.975 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0488 Biowin2 (Non-Linear Model) : 0.9865 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3379 (weeks-months) Biowin4 (Primary Survey Model) : 3.4775 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0893 Biowin6 (MITI Non-Linear Model): 0.0254 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2115 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): 2.64E-006 Pa (1.98E-008 mm Hg) Log Koa (Koawin est ): 13.975 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.14 Octanol/air (Koa) model: 23.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.976 Mackay model : 0.989 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.3981 E-12 cm3/molecule-sec Half-Life = 0.478 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.730 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.033E+004 Log Koc: 4.308 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 = 3.442 (BCF = 2764) log Kow used: 5.38 (estimated) Volatilization from Water: Henry LC: 6.21E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.653E+007 hours (6.888E+005 days) Half-Life from Model Lake : 1.803E+008 hours (7.514E+006 days) Removal In Wastewater Treatment: Total removal: 86.57 percent Total biodegradation: 0.74 percent Total sludge adsorption: 85.83 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 0.0186 11.5 1000 Water 6.25 900 1000 Soil 62.1 1.8e+003 1000 Sediment 31.6 8.1e+003 0 Persistence Time: 2.52e+003 hr
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