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4-(3,5-Dimethyl-1H-pyrazol-1-yl)-N-(3-fluorophenyl)benzamide
Cc1cc(n(n1)c2ccc(cc2)C(=O)Nc3cccc(c3)F)C
InChI=1S/C18H16FN3O/c1-12-10-13(2)22(21-12)17-8-6-14(7-9-17)18(23)20-16-5-3-4-15(19)11-16/h3-11H,1-2H3,(H,20,23)
SKKLWEQZOURJNE-UHFFFAOYSA-N
CSID:1044962, http://www.chemspider.com/Chemical-Structure.1044962.html (accessed 04:36, May 6, 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) = 3.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 486.35 (Adapted Stein & Brown method) Melting Pt (deg C): 206.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.31E-010 (Modified Grain method) Subcooled liquid VP: 6.07E-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): 5.865 log Kow used: 3.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.2414 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.32E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.073E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.82 (KowWin est) Log Kaw used: -12.753 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.573 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1098 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9047 (months ) Biowin4 (Primary Survey Model) : 3.4833 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0927 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3342 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): 8.09E-006 Pa (6.07E-008 mm Hg) Log Koa (Koawin est ): 16.573 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.371 Octanol/air (Koa) model: 9.18E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.931 Mackay model : 0.967 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.2720 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.641 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.949 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3496 Log Koc: 3.544 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 = 2.245 (BCF = 175.7) log Kow used: 3.82 (estimated) Volatilization from Water: Henry LC: 4.32E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.384E+011 hours (9.932E+009 days) Half-Life from Model Lake : 2.6E+012 hours (1.084E+011 days) Removal In Wastewater Treatment: Total removal: 22.57 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.31 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 4.25e-007 1.28 1000 Water 8.72 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 1.68 1.3e+004 0 Persistence Time: 2.89e+003 hr
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