Try beta.chemspider
2-(4,6-Diphenyl-2-pyrimidinyl)-5-phenyl-2,4-dihydro-3H-pyrazol-3-one
c1ccc(cc1)c2cc(nc(n2)N3C(=O)CC(=N3)c4ccccc4)c5ccccc5
InChI=1S/C25H18N4O/c30-24-17-23(20-14-8-3-9-15-20)28-29(24)25-26-21(18-10-4-1-5-11-18)16-22(27-25)19-12-6-2-7-13-19/h1-16H,17H2
ZZDVDQQRYBKJCH-UHFFFAOYSA-N
CSID:2347047, http://www.chemspider.com/Chemical-Structure.2347047.html (accessed 02:39, Jul 6, 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) = 5.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 611.37 (Adapted Stein & Brown method) Melting Pt (deg C): 264.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.79E-014 (Modified Grain method) Subcooled liquid VP: 3.72E-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): 0.1143 log Kow used: 5.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.06347 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.21E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.951E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.25 (KowWin est) Log Kaw used: -8.595 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.845 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9459 Biowin2 (Non-Linear Model) : 0.9459 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4024 (weeks-months) Biowin4 (Primary Survey Model) : 3.2991 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2982 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1563 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): 4.96E-009 Pa (3.72E-011 mm Hg) Log Koa (Koawin est ): 13.845 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 605 Octanol/air (Koa) model: 17.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.0422 E-12 cm3/molecule-sec Half-Life = 0.667 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.001 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 : 8.449E+005 Log Koc: 5.927 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 = 3.346 (BCF = 2216) log Kow used: 5.25 (estimated) Volatilization from Water: Henry LC: 6.21E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.863E+007 hours (7.762E+005 days) Half-Life from Model Lake : 2.032E+008 hours (8.468E+006 days) Removal In Wastewater Treatment: Total removal: 84.19 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.47 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 0.205 16 1000 Water 8.22 900 1000 Soil 59.6 1.8e+003 1000 Sediment 31.9 8.1e+003 0 Persistence Time: 1.93e+003 hr
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