Try beta.chemspider
5-(4-Aminophenyl)-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
c1ccc(cc1)N2C(=O)CC(=N2)c3ccc(cc3)N
InChI=1S/C15H13N3O/c16-12-8-6-11(7-9-12)14-10-15(19)18(17-14)13-4-2-1-3-5-13/h1-9H,10,16H2
NGWUZQIBRQVPOT-UHFFFAOYSA-N
CSID:2031614, http://www.chemspider.com/Chemical-Structure.2031614.html (accessed 01:59, Apr 27, 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) = 2.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 446.60 (Adapted Stein & Brown method) Melting Pt (deg C): 187.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.19E-008 (Modified Grain method) Subcooled liquid VP: 5.97E-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): 83.72 log Kow used: 2.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.664 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.94E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.700E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.86 (KowWin est) Log Kaw used: -10.101 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.961 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5223 Biowin2 (Non-Linear Model) : 0.3391 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5309 (weeks-months) Biowin4 (Primary Survey Model) : 3.3817 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0994 Biowin6 (MITI Non-Linear Model): 0.0096 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2024 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): 7.96E-005 Pa (5.97E-007 mm Hg) Log Koa (Koawin est ): 12.961 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0377 Octanol/air (Koa) model: 2.24 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.577 Mackay model : 0.751 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 142.1077 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.903 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.664 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8847 Log Koc: 3.947 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 = 1.504 (BCF = 31.88) log Kow used: 2.86 (estimated) Volatilization from Water: Henry LC: 1.94E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.784E+008 hours (1.993E+007 days) Half-Life from Model Lake : 5.219E+009 hours (2.175E+008 days) Removal In Wastewater Treatment: Total removal: 4.66 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.55 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 4.32e-005 1.81 1000 Water 13.5 900 1000 Soil 86.3 1.8e+003 1000 Sediment 0.226 8.1e+003 0 Persistence Time: 1.75e+003 hr
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