Try beta.chemspider
2,2,2-Trichloro-N-{[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
Cc1ccc(cc1)c2nc(on2)CNC(=O)C(Cl)(Cl)Cl
InChI=1S/C12H10Cl3N3O2/c1-7-2-4-8(5-3-7)10-17-9(20-18-10)6-16-11(19)12(13,14)15/h2-5H,6H2,1H3,(H,16,19)
KLSZSZDTNQDVGP-UHFFFAOYSA-N
CSID:2261481, http://www.chemspider.com/Chemical-Structure.2261481.html (accessed 06:33, May 13, 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) = 3.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 461.80 (Adapted Stein & Brown method) Melting Pt (deg C): 194.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.11E-009 (Modified Grain method) Subcooled liquid VP: 2.5E-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): 19.27 log Kow used: 3.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 648.31 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Haloacetamides Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.20E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.390E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.04 (KowWin est) Log Kaw used: -11.883 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.923 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3350 Biowin2 (Non-Linear Model) : 0.0032 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5990 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0466 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0671 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8708 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): 3.33E-005 Pa (2.5E-007 mm Hg) Log Koa (Koawin est ): 14.923 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.09 Octanol/air (Koa) model: 206 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.765 Mackay model : 0.878 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.6178 E-12 cm3/molecule-sec Half-Life = 0.607 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.285 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.821 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5006 Log Koc: 3.699 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 = 1.644 (BCF = 44.07) log Kow used: 3.04 (estimated) Volatilization from Water: Henry LC: 3.2E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.347E+010 hours (1.394E+009 days) Half-Life from Model Lake : 3.651E+011 hours (1.521E+010 days) Removal In Wastewater Treatment: Total removal: 6.04 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.92 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 3.69e-007 14.6 1000 Water 6.59 4.32e+003 1000 Soil 93.2 8.64e+003 1000 Sediment 0.206 3.89e+004 0 Persistence Time: 6.61e+003 hr
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