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2-Chloro-N-{4-[(2-chlorophenyl)sulfanyl]phenyl}acetamide
c1ccc(c(c1)Sc2ccc(cc2)NC(=O)CCl)Cl
InChI=1S/C14H11Cl2NOS/c15-9-14(18)17-10-5-7-11(8-6-10)19-13-4-2-1-3-12(13)16/h1-8H,9H2,(H,17,18)
FJOGVJVAVBYCHR-UHFFFAOYSA-N
CSID:3519048, http://www.chemspider.com/Chemical-Structure.3519048.html (accessed 03:39, Jul 4, 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) = 4.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 473.12 (Adapted Stein & Brown method) Melting Pt (deg C): 200.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.86E-009 (Modified Grain method) Subcooled liquid VP: 1.3E-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): 1.176 log Kow used: 4.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.68726 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Haloacetamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.38E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.498E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.62 (KowWin est) Log Kaw used: -9.416 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.036 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5152 Biowin2 (Non-Linear Model) : 0.0690 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0752 (months ) Biowin4 (Primary Survey Model) : 3.3368 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0323 Biowin6 (MITI Non-Linear Model): 0.0062 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8862 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): 1.73E-005 Pa (1.3E-007 mm Hg) Log Koa (Koawin est ): 14.036 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.173 Octanol/air (Koa) model: 26.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.862 Mackay model : 0.933 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.5622 E-12 cm3/molecule-sec Half-Life = 0.925 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.101 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.897 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8309 Log Koc: 3.920 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 = 2.859 (BCF = 722.7) log Kow used: 4.62 (estimated) Volatilization from Water: Henry LC: 9.38E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.103E+008 hours (4.595E+006 days) Half-Life from Model Lake : 1.203E+009 hours (5.013E+007 days) Removal In Wastewater Treatment: Total removal: 62.16 percent Total biodegradation: 0.57 percent Total sludge adsorption: 61.60 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 0.000403 22.2 1000 Water 7.39 1.44e+003 1000 Soil 83 2.88e+003 1000 Sediment 9.63 1.3e+004 0 Persistence Time: 3.16e+003 hr
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