3,5-Diphenyl-1H-pyrazol-4-amine
c1ccc(cc1)c2c(c(n[nH]2)c3ccccc3)N
InChI=1S/C15H13N3/c16-13-14(11-7-3-1-4-8-11)17-18-15(13)12-9-5-2-6-10-12/h1-10H,16H2,(H,17,18)
FZKZJOKUFYGTKL-UHFFFAOYSA-N
CSID:634045, http://www.chemspider.com/Chemical-Structure.634045.html (accessed 09:24, Mar 28, 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) = 2.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 463.47 (Adapted Stein & Brown method) Melting Pt (deg C): 189.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.3E-009 (Modified Grain method) Subcooled liquid VP: 2.27E-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): 149.6 log Kow used: 2.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 77.678 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.69E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.899E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.67 (KowWin est) Log Kaw used: -9.503 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.173 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6580 Biowin2 (Non-Linear Model) : 0.7956 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5883 (weeks-months) Biowin4 (Primary Survey Model) : 3.4097 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0634 Biowin6 (MITI Non-Linear Model): 0.0135 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0403 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): 3.03E-005 Pa (2.27E-007 mm Hg) Log Koa (Koawin est ): 12.173 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0991 Octanol/air (Koa) model: 0.366 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.782 Mackay model : 0.888 Octanol/air (Koa) model: 0.967 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.7747 E-12 cm3/molecule-sec Half-Life = 0.250 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.001 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.835 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3913 Log Koc: 3.593 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 = 1.356 (BCF = 22.68) log Kow used: 2.67 (estimated) Volatilization from Water: Henry LC: 7.69E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.168E+008 hours (4.866E+006 days) Half-Life from Model Lake : 1.274E+009 hours (5.308E+007 days) Removal In Wastewater Treatment: Total removal: 3.68 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.58 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 0.000366 6 1000 Water 14.6 900 1000 Soil 85.2 1.8e+003 1000 Sediment 0.166 8.1e+003 0 Persistence Time: 1.7e+003 hr
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