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2-Methoxy-N-[2-(methylsulfanyl)phenyl]benzamide
COc1ccccc1C(=O)Nc2ccccc2SC
InChI=1S/C15H15NO2S/c1-18-13-9-5-3-7-11(13)15(17)16-12-8-4-6-10-14(12)19-2/h3-10H,1-2H3,(H,16,17)
BRQVDITYGYFMBF-UHFFFAOYSA-N
CSID:271614, http://www.chemspider.com/Chemical-Structure.271614.html (accessed 18:36, Apr 25, 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) = 2.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 447.00 (Adapted Stein & Brown method) Melting Pt (deg C): 184.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.26E-008 (Modified Grain method) Subcooled liquid VP: 5.83E-007 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): 68.55 log Kow used: 2.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.8247 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.11E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.611E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.82 (KowWin est) Log Kaw used: -10.064 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.884 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9595 Biowin2 (Non-Linear Model) : 0.9832 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4828 (weeks-months) Biowin4 (Primary Survey Model) : 3.7359 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2873 Biowin6 (MITI Non-Linear Model): 0.1037 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4764 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): 7.77E-005 Pa (5.83E-007 mm Hg) Log Koa (Koawin est ): 12.884 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0386 Octanol/air (Koa) model: 1.88 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.582 Mackay model : 0.755 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.1190 E-12 cm3/molecule-sec Half-Life = 0.367 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.408 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.669 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 842.8 Log Koc: 2.926 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 = 1.470 (BCF = 29.51) log Kow used: 2.82 (estimated) Volatilization from Water: Henry LC: 2.11E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.588E+008 hours (1.912E+007 days) Half-Life from Model Lake : 5.005E+009 hours (2.085E+008 days) Removal In Wastewater Treatment: Total removal: 4.42 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.31 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 4.76e-005 8.82 1000 Water 13.7 900 1000 Soil 86.1 1.8e+003 1000 Sediment 0.211 8.1e+003 0 Persistence Time: 1.74e+003 hr
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