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N-Methyl-3-phenyl-1H-pyrazole-5-carboxamide
CNC(=O)c1cc(n[nH]1)c2ccccc2
InChI=1S/C11H11N3O/c1-12-11(15)10-7-9(13-14-10)8-5-3-2-4-6-8/h2-7H,1H3,(H,12,15)(H,13,14)
JNPCKQOIIRKYRO-UHFFFAOYSA-N
CSID:11971513, http://www.chemspider.com/Chemical-Structure.11971513.html (accessed 16:43, May 23, 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) = 1.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 442.11 (Adapted Stein & Brown method) Melting Pt (deg C): 185.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.62E-008 (Modified Grain method) Subcooled liquid VP: 7.71E-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): 1597 log Kow used: 1.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9787.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.56E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.686E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.68 (KowWin est) Log Kaw used: -10.980 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.660 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9900 Biowin2 (Non-Linear Model) : 0.9905 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7223 (weeks-months) Biowin4 (Primary Survey Model) : 3.7677 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2898 Biowin6 (MITI Non-Linear Model): 0.1601 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1658 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): 0.000103 Pa (7.71E-007 mm Hg) Log Koa (Koawin est ): 12.660 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0292 Octanol/air (Koa) model: 1.12 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.513 Mackay model : 0.7 Octanol/air (Koa) model: 0.989 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.8060 E-12 cm3/molecule-sec Half-Life = 0.299 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.585 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.607 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 166.2 Log Koc: 2.221 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 = 0.591 (BCF = 3.897) log Kow used: 1.68 (estimated) Volatilization from Water: Henry LC: 2.56E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.244E+009 hours (1.352E+008 days) Half-Life from Model Lake : 3.539E+010 hours (1.475E+009 days) Removal In Wastewater Treatment: Total removal: 2.04 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.94 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 6.73e-006 7.17 1000 Water 29.3 900 1000 Soil 70.6 1.8e+003 1000 Sediment 0.0833 8.1e+003 0 Persistence Time: 1.26e+003 hr
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