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5-(2-Furoylamino)-N-(1-naphthyl)-1-phenyl-1H-pyrazole-4-carboxamide
c1ccc(cc1)n2c(c(cn2)C(=O)Nc3cccc4c3cccc4)NC(=O)c5ccco5
InChI=1S/C25H18N4O3/c30-24(27-21-13-6-9-17-8-4-5-12-19(17)21)20-16-26-29(18-10-2-1-3-11-18)23(20)28-25(31)22-14-7-15-32-22/h1-16H,(H,27,30)(H,28,31)
ZLIIPZSTNJYQNS-UHFFFAOYSA-N
CSID:1077347, http://www.chemspider.com/Chemical-Structure.1077347.html (accessed 15:06, Apr 29, 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) = 3.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 708.56 (Adapted Stein & Brown method) Melting Pt (deg C): 310.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.26E-017 (Modified Grain method) Subcooled liquid VP: 9.84E-014 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): 1.18 log Kow used: 3.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.020226 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.07E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.949E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.83 (KowWin est) Log Kaw used: -17.359 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.189 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0948 Biowin2 (Non-Linear Model) : 0.9851 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1792 (months ) Biowin4 (Primary Survey Model) : 3.6540 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1599 Biowin6 (MITI Non-Linear Model): 0.0025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6084 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): 1.31E-011 Pa (9.84E-014 mm Hg) Log Koa (Koawin est ): 21.189 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.29E+005 Octanol/air (Koa) model: 3.79E+008 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 = 185.7925 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.691 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 6.779E+004 Log Koc: 4.831 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 = 2.252 (BCF = 178.8) log Kow used: 3.83 (estimated) Volatilization from Water: Henry LC: 1.07E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.125E+016 hours (4.686E+014 days) Half-Life from Model Lake : 1.227E+017 hours (5.112E+015 days) Removal In Wastewater Treatment: Total removal: 22.95 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.69 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 1.1e-005 1.38 1000 Water 8.71 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 1.72 1.3e+004 0 Persistence Time: 2.89e+003 hr
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