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2-Chloro-N-[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]acetamide
c1ccc(cc1)n2cc(c(n2)c3ccc(cc3)F)NC(=O)CCl
InChI=1S/C17H13ClFN3O/c18-10-16(23)20-15-11-22(14-4-2-1-3-5-14)21-17(15)12-6-8-13(19)9-7-12/h1-9,11H,10H2,(H,20,23)
WNTQWVSLHGBDEF-UHFFFAOYSA-N
CSID:1577196, http://www.chemspider.com/Chemical-Structure.1577196.html (accessed 07:37, 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) = 3.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.91 (Adapted Stein & Brown method) Melting Pt (deg C): 221.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.72E-011 (Modified Grain method) Subcooled liquid VP: 8.58E-009 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): 8.846 log Kow used: 3.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.1497 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Haloacetamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.85E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.296E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.47 (KowWin est) Log Kaw used: -13.703 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.173 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0074 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8581 (months ) Biowin4 (Primary Survey Model) : 3.4951 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0078 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4566 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): 1.14E-006 Pa (8.58E-009 mm Hg) Log Koa (Koawin est ): 17.173 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.62 Octanol/air (Koa) model: 3.66E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 149.7104 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.857 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.021E+004 Log Koc: 4.009 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 = 1.975 (BCF = 94.4) log Kow used: 3.47 (estimated) Volatilization from Water: Henry LC: 4.85E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.192E+012 hours (9.134E+010 days) Half-Life from Model Lake : 2.391E+013 hours (9.964E+011 days) Removal In Wastewater Treatment: Total removal: 12.37 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.19 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 3.57e-007 1.71 1000 Water 9.26 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.739 1.3e+004 0 Persistence Time: 2.82e+003 hr
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