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N-[4-(Benzyloxy)phenyl]-4-chloro-1-methyl-1H-pyrazole-5-carboxamide
Cn1c(c(cn1)Cl)C(=O)Nc2ccc(cc2)OCc3ccccc3
InChI=1S/C18H16ClN3O2/c1-22-17(16(19)11-20-22)18(23)21-14-7-9-15(10-8-14)24-12-13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,21,23)
JBBVFQUHASNHJT-UHFFFAOYSA-N
CSID:593760, http://www.chemspider.com/Chemical-Structure.593760.html (accessed 22:45, May 19, 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) = 4.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 512.73 (Adapted Stein & Brown method) Melting Pt (deg C): 218.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.12E-010 (Modified Grain method) Subcooled liquid VP: 1.31E-008 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): 1.24 log Kow used: 4.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2874 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.32E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.062E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.39 (KowWin est) Log Kaw used: -11.588 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.978 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8726 Biowin2 (Non-Linear Model) : 0.9468 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1469 (months ) Biowin4 (Primary Survey Model) : 3.4767 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0502 Biowin6 (MITI Non-Linear Model): 0.0140 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7791 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): 1.75E-006 Pa (1.31E-008 mm Hg) Log Koa (Koawin est ): 15.978 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.72 Octanol/air (Koa) model: 2.33E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.984 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.0133 E-12 cm3/molecule-sec Half-Life = 0.238 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.851 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1670 Log Koc: 3.223 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 = 2.679 (BCF = 477.9) log Kow used: 4.39 (estimated) Volatilization from Water: Henry LC: 6.32E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.713E+010 hours (7.136E+008 days) Half-Life from Model Lake : 1.868E+011 hours (7.785E+009 days) Removal In Wastewater Treatment: Total removal: 50.14 percent Total biodegradation: 0.48 percent Total sludge adsorption: 49.66 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 2.8e-005 5.7 1000 Water 7.9 1.44e+003 1000 Soil 86.1 2.88e+003 1000 Sediment 6.03 1.3e+004 0 Persistence Time: 3.04e+003 hr
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