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- Double-bond stereo
(4E)-4-[2-Methoxy-3,5-bis(2-methyl-2-propanyl)benzylidene]-2,5-diphenyl-2,4-dihydro-3H-pyrazol-3-one
CC(C)(C)c1cc(c(c(c1)C(C)(C)C)OC)/C=C/2\C(=NN(C2=O)c3ccccc3)c4ccccc4
InChI=1S/C31H34N2O2/c1-30(2,3)23-18-22(28(35-7)26(20-23)31(4,5)6)19-25-27(21-14-10-8-11-15-21)32-33(29(25)34)24-16-12-9-13-17-24/h8-20H,1-7H3/b25-19+
AEDDFYRBXDVHEG-NCELDCMTSA-N
CSID:4457196, http://www.chemspider.com/Chemical-Structure.4457196.html (accessed 04:13, May 22, 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) = 9.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 594.62 (Adapted Stein & Brown method) Melting Pt (deg C): 256.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.01E-013 (Modified Grain method) Subcooled liquid VP: 1.02E-010 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): 5.862e-006 log Kow used: 9.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.9419e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.03E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.153E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.72 (KowWin est) Log Kaw used: -8.608 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.328 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5456 Biowin2 (Non-Linear Model) : 0.2284 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7296 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9545 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2379 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9937 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): 1.36E-008 Pa (1.02E-010 mm Hg) Log Koa (Koawin est ): 18.328 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 221 Octanol/air (Koa) model: 5.22E+005 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 = 56.6572 E-12 cm3/molecule-sec Half-Life = 0.189 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.265 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.468E+007 Log Koc: 7.167 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 = 1.085 (BCF = 12.17) log Kow used: 9.72 (estimated) Volatilization from Water: Henry LC: 6.03E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.097E+007 hours (8.739E+005 days) Half-Life from Model Lake : 2.288E+008 hours (9.534E+006 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.012 3.37 1000 Water 0.723 4.32e+003 1000 Soil 41.5 8.64e+003 1000 Sediment 57.8 3.89e+004 0 Persistence Time: 1.12e+004 hr
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