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N-(3-Acetylphenyl)-4-{[(4-methylphenyl)sulfanyl]methyl}benzamide
Cc1ccc(cc1)SCc2ccc(cc2)C(=O)Nc3cccc(c3)C(=O)C
InChI=1S/C23H21NO2S/c1-16-6-12-22(13-7-16)27-15-18-8-10-19(11-9-18)23(26)24-21-5-3-4-20(14-21)17(2)25/h3-14H,15H2,1-2H3,(H,24,26)
XJIGZBPCRQZRDP-UHFFFAOYSA-N
CSID:1044269, http://www.chemspider.com/Chemical-Structure.1044269.html (accessed 06:20, Jul 9, 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) = 5.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 564.97 (Adapted Stein & Brown method) Melting Pt (deg C): 242.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.61E-012 (Modified Grain method) Subcooled liquid VP: 5.99E-010 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): 0.1463 log Kow used: 5.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.026969 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.78E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.814E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.24 (KowWin est) Log Kaw used: -12.627 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.867 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8404 Biowin2 (Non-Linear Model) : 0.6206 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2178 (months ) Biowin4 (Primary Survey Model) : 3.4207 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0758 Biowin6 (MITI Non-Linear Model): 0.0070 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7275 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): 7.99E-008 Pa (5.99E-010 mm Hg) Log Koa (Koawin est ): 17.867 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 37.6 Octanol/air (Koa) model: 1.81E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.5834 E-12 cm3/molecule-sec Half-Life = 0.328 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.939 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 : 2.067E+004 Log Koc: 4.315 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 = 2.492 (BCF = 310.5) log Kow used: 5.24 (estimated) Volatilization from Water: Henry LC: 5.78E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.963E+011 hours (8.179E+009 days) Half-Life from Model Lake : 2.141E+012 hours (8.922E+010 days) Removal In Wastewater Treatment: Total removal: 83.98 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.26 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 4.95e-005 7.88 1000 Water 5.16 1.44e+003 1000 Soil 68.5 2.88e+003 1000 Sediment 26.3 1.3e+004 0 Persistence Time: 3.83e+003 hr
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