- Double-bond stereo
(4Z)-4-Benzylidene-2,5-diphenyl-2,4-dihydro-3H-pyrazol-3-one
c1ccc(cc1)/C=C\2/C(=NN(C2=O)c3ccccc3)c4ccccc4
InChI=1S/C22H16N2O/c25-22-20(16-17-10-4-1-5-11-17)21(18-12-6-2-7-13-18)23-24(22)19-14-8-3-9-15-19/h1-16H/b20-16-
SKMUCGLPDCMKBF-SILNSSARSA-N
CSID:4518762, http://www.chemspider.com/Chemical-Structure.4518762.html (accessed 08:10, 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) = 5.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 501.34 (Adapted Stein & Brown method) Melting Pt (deg C): 213.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.53E-010 (Modified Grain method) Subcooled liquid VP: 2.54E-008 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): 0.09467 log Kow used: 5.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.022588 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.53E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.141E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.82 (KowWin est) Log Kaw used: -8.204 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.024 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9774 Biowin2 (Non-Linear Model) : 0.9781 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5484 (weeks-months) Biowin4 (Primary Survey Model) : 3.3944 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1234 Biowin6 (MITI Non-Linear Model): 0.0066 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0143 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): 3.39E-006 Pa (2.54E-008 mm Hg) Log Koa (Koawin est ): 14.024 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.886 Octanol/air (Koa) model: 25.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.97 Mackay model : 0.986 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 48.9604 E-12 cm3/molecule-sec Half-Life = 0.218 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.622 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.885E+005 Log Koc: 5.589 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 = 3.781 (BCF = 6033) log Kow used: 5.82 (estimated) Volatilization from Water: Henry LC: 1.53E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.892E+006 hours (2.872E+005 days) Half-Life from Model Lake : 7.519E+007 hours (3.133E+006 days) Removal In Wastewater Treatment: Total removal: 91.21 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.45 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 0.0216 3.74 1000 Water 4.24 900 1000 Soil 48.2 1.8e+003 1000 Sediment 47.6 8.1e+003 0 Persistence Time: 2.83e+003 hr
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