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3-Chloro-N-(4-methylphenyl)-1-benzothiophene-2-carboxamide
Cc1ccc(cc1)NC(=O)c2c(c3ccccc3s2)Cl
InChI=1S/C16H12ClNOS/c1-10-6-8-11(9-7-10)18-16(19)15-14(17)12-4-2-3-5-13(12)20-15/h2-9H,1H3,(H,18,19)
WASHACZNXHHJOK-UHFFFAOYSA-N
CSID:527473, http://www.chemspider.com/Chemical-Structure.527473.html (accessed 12:36, May 3, 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) = 4.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 485.40 (Adapted Stein & Brown method) Melting Pt (deg C): 205.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.81E-010 (Modified Grain method) Subcooled liquid VP: 6.41E-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): 0.8024 log Kow used: 4.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.15819 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.30E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.865E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.89 (KowWin est) Log Kaw used: -8.664 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.554 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6863 Biowin2 (Non-Linear Model) : 0.4940 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1966 (months ) Biowin4 (Primary Survey Model) : 3.3839 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0543 Biowin6 (MITI Non-Linear Model): 0.0140 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2693 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): 8.55E-006 Pa (6.41E-008 mm Hg) Log Koa (Koawin est ): 13.554 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.351 Octanol/air (Koa) model: 8.79 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.927 Mackay model : 0.966 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.7846 E-12 cm3/molecule-sec Half-Life = 0.450 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.396 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.946 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5975 Log Koc: 3.776 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 = 3.064 (BCF = 1158) log Kow used: 4.89 (estimated) Volatilization from Water: Henry LC: 5.3E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.919E+007 hours (7.996E+005 days) Half-Life from Model Lake : 2.094E+008 hours (8.723E+006 days) Removal In Wastewater Treatment: Total removal: 73.92 percent Total biodegradation: 0.65 percent Total sludge adsorption: 73.26 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 0.0041 10.8 1000 Water 6.62 1.44e+003 1000 Soil 77.5 2.88e+003 1000 Sediment 15.9 1.3e+004 0 Persistence Time: 3.34e+003 hr
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