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N-[2-(Difluoromethoxy)phenyl]-2-[(4-methylphenyl)sulfanyl]acetamide
Cc1ccc(cc1)SCC(=O)Nc2ccccc2OC(F)F
InChI=1S/C16H15F2NO2S/c1-11-6-8-12(9-7-11)22-10-15(20)19-13-4-2-3-5-14(13)21-16(17)18/h2-9,16H,10H2,1H3,(H,19,20)
DUWPCKAVOVJNAY-UHFFFAOYSA-N
CSID:2267592, http://www.chemspider.com/Chemical-Structure.2267592.html (accessed 02:04, May 6, 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) = 3.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 453.88 (Adapted Stein & Brown method) Melting Pt (deg C): 187.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.89E-009 (Modified Grain method) Subcooled liquid VP: 3.94E-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): 14.04 log Kow used: 3.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0368 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.40E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.391E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.28 (KowWin est) Log Kaw used: -9.857 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.137 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9903 Biowin2 (Non-Linear Model) : 0.9808 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2974 (weeks-months) Biowin4 (Primary Survey Model) : 3.5952 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2127 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8288 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): 5.25E-005 Pa (3.94E-007 mm Hg) Log Koa (Koawin est ): 13.137 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0571 Octanol/air (Koa) model: 3.37 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.673 Mackay model : 0.82 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.3635 E-12 cm3/molecule-sec Half-Life = 0.330 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.966 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.747 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9939 Log Koc: 3.997 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 = 1.828 (BCF = 67.37) log Kow used: 3.28 (estimated) Volatilization from Water: Henry LC: 3.4E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.097E+008 hours (1.29E+007 days) Half-Life from Model Lake : 3.378E+009 hours (1.408E+008 days) Removal In Wastewater Treatment: Total removal: 8.91 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.76 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 9.76e-005 7.93 1000 Water 12 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.519 8.1e+003 0 Persistence Time: 1.82e+003 hr
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