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5-[(3-Fluorobenzoyl)amino]-1-phenyl-N,N-dipropyl-1H-pyrazole-4-carboxamide
CCCN(CCC)C(=O)c1cnn(c1NC(=O)c2cccc(c2)F)c3ccccc3
InChI=1S/C23H25FN4O2/c1-3-13-27(14-4-2)23(30)20-16-25-28(19-11-6-5-7-12-19)21(20)26-22(29)17-9-8-10-18(24)15-17/h5-12,15-16H,3-4,13-14H2,1-2H3,(H,26,29)
VTXQNRAQRYGIQQ-UHFFFAOYSA-N
CSID:1700629, http://www.chemspider.com/Chemical-Structure.1700629.html (accessed 09:42, Apr 25, 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) = 3.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 600.09 (Adapted Stein & Brown method) Melting Pt (deg C): 259.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.01E-013 (Modified Grain method) Subcooled liquid VP: 7.33E-011 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): 3.195 log Kow used: 3.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.71972 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.46E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.381E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.43 (KowWin est) Log Kaw used: -14.849 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.279 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2915 Biowin2 (Non-Linear Model) : 0.0021 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8031 (months ) Biowin4 (Primary Survey Model) : 3.6876 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0482 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0910 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): 9.77E-009 Pa (7.33E-011 mm Hg) Log Koa (Koawin est ): 18.279 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 307 Octanol/air (Koa) model: 4.67E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.4072 E-12 cm3/molecule-sec Half-Life = 0.271 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.257 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9266 Log Koc: 3.967 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 = 1.941 (BCF = 87.27) log Kow used: 3.43 (estimated) Volatilization from Water: Henry LC: 3.46E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.42E+013 hours (1.425E+012 days) Half-Life from Model Lake : 3.731E+014 hours (1.555E+013 days) Removal In Wastewater Treatment: Total removal: 11.53 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.36 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 3.61e-006 6.51 1000 Water 9.34 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.673 1.3e+004 0 Persistence Time: 2.81e+003 hr
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