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2-(4-Chlorophenoxy)-2-methyl-N-[2-(methylsulfanyl)phenyl]propanamide
CC(C)(C(=O)Nc1ccccc1SC)Oc2ccc(cc2)Cl
InChI=1S/C17H18ClNO2S/c1-17(2,21-13-10-8-12(18)9-11-13)16(20)19-14-6-4-5-7-15(14)22-3/h4-11H,1-3H3,(H,19,20)
RHUWFOIVRKRTKE-UHFFFAOYSA-N
CSID:1029700, http://www.chemspider.com/Chemical-Structure.1029700.html (accessed 05:31, Apr 29, 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) = 4.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 477.31 (Adapted Stein & Brown method) Melting Pt (deg C): 202.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.38E-009 (Modified Grain method) Subcooled liquid VP: 1.02E-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): 1.366 log Kow used: 4.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.50813 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.20E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.464E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.38 (KowWin est) Log Kaw used: -9.531 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.911 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5634 Biowin2 (Non-Linear Model) : 0.3637 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9259 (months ) Biowin4 (Primary Survey Model) : 3.3270 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1756 Biowin6 (MITI Non-Linear Model): 0.0227 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2924 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): 1.36E-005 Pa (1.02E-007 mm Hg) Log Koa (Koawin est ): 13.911 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.221 Octanol/air (Koa) model: 20 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.888 Mackay model : 0.946 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.0259 E-12 cm3/molecule-sec Half-Life = 0.667 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.009 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.917 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8561 Log Koc: 3.933 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 = 2.674 (BCF = 471.8) log Kow used: 4.38 (estimated) Volatilization from Water: Henry LC: 7.2E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.49E+008 hours (6.209E+006 days) Half-Life from Model Lake : 1.626E+009 hours (6.774E+007 days) Removal In Wastewater Treatment: Total removal: 49.60 percent Total biodegradation: 0.47 percent Total sludge adsorption: 49.12 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 0.000406 16 1000 Water 7.92 1.44e+003 1000 Soil 86.2 2.88e+003 1000 Sediment 5.91 1.3e+004 0 Persistence Time: 3.04e+003 hr
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