Try beta.chemspider
1-[3',5-Bis(4-methylphenyl)-1'-phenyl-3,4-dihydro-1'H,2H-3,4'-bipyrazol-2-yl]ethanone
Cc1ccc(cc1)c2c(cn(n2)c3ccccc3)C4CC(=NN4C(=O)C)c5ccc(cc5)C
InChI=1S/C28H26N4O/c1-19-9-13-22(14-10-19)26-17-27(32(29-26)21(3)33)25-18-31(24-7-5-4-6-8-24)30-28(25)23-15-11-20(2)12-16-23/h4-16,18,27H,17H2,1-3H3
KBWJURRELOLCCV-UHFFFAOYSA-N
CSID:2886889, http://www.chemspider.com/Chemical-Structure.2886889.html (accessed 01:34, May 17, 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) = 6.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 615.75 (Adapted Stein & Brown method) Melting Pt (deg C): 266.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.36E-014 (Modified Grain method) Subcooled liquid VP: 2.86E-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): 0.005666 log Kow used: 6.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0020201 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.84E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.418E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.46 (KowWin est) Log Kaw used: -14.622 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.082 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7781 Biowin2 (Non-Linear Model) : 0.4481 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1112 (months ) Biowin4 (Primary Survey Model) : 3.0886 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3723 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1918 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): 3.81E-009 Pa (2.86E-011 mm Hg) Log Koa (Koawin est ): 21.082 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 787 Octanol/air (Koa) model: 2.96E+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 = 97.2019 E-12 cm3/molecule-sec Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.320 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 : 1.682E+007 Log Koc: 7.226 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 = 4.275 (BCF = 1.882e+004) log Kow used: 6.46 (estimated) Volatilization from Water: Henry LC: 5.84E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.09E+013 hours (8.708E+011 days) Half-Life from Model Lake : 2.28E+014 hours (9.499E+012 days) Removal In Wastewater Treatment: Total removal: 93.38 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.60 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 7.9e-006 2.64 1000 Water 1.63 1.44e+003 1000 Soil 45.3 2.88e+003 1000 Sediment 53.1 1.3e+004 0 Persistence Time: 5.81e+003 hr
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