Try beta.chemspider
1-Ethyl-N-(4-fluorobenzyl)-3-methyl-1H-pyrazole-4-carboxamide
CCn1cc(c(n1)C)C(=O)NCc2ccc(cc2)F
InChI=1S/C14H16FN3O/c1-3-18-9-13(10(2)17-18)14(19)16-8-11-4-6-12(15)7-5-11/h4-7,9H,3,8H2,1-2H3,(H,16,19)
ZVSVUNKIWATROF-UHFFFAOYSA-N
CSID:3369374, http://www.chemspider.com/Chemical-Structure.3369374.html (accessed 12:47, Jun 1, 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) = 2.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 418.36 (Adapted Stein & Brown method) Melting Pt (deg C): 174.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.37E-008 (Modified Grain method) Subcooled liquid VP: 2.96E-006 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): 89.3 log Kow used: 2.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 444.19 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.81E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.223E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.76 (KowWin est) Log Kaw used: -9.397 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.157 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0780 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0857 (months ) Biowin4 (Primary Survey Model) : 3.6211 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1555 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6416 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): 0.000395 Pa (2.96E-006 mm Hg) Log Koa (Koawin est ): 12.157 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0076 Octanol/air (Koa) model: 0.352 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.215 Mackay model : 0.378 Octanol/air (Koa) model: 0.966 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.1436 E-12 cm3/molecule-sec Half-Life = 0.333 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.993 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.297 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1483 Log Koc: 3.171 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 = 1.428 (BCF = 26.79) log Kow used: 2.76 (estimated) Volatilization from Water: Henry LC: 9.81E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.647E+007 hours (4.02E+006 days) Half-Life from Model Lake : 1.052E+009 hours (4.385E+007 days) Removal In Wastewater Treatment: Total removal: 4.10 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.99 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 7.11e-005 7.99 1000 Water 12.2 1.44e+003 1000 Soil 87.7 2.88e+003 1000 Sediment 0.177 1.3e+004 0 Persistence Time: 2.56e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight