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- Double-bond stereo
(4E)-2-(Diphenylphosphoryl)-4-(phenylhydrazono)-2,5-cyclohexadien-1-one
O=P(c1ccccc1)(C\3=CC(=N/Nc2ccccc2)/C=C\C/3=O)c4ccccc4
InChI=1S/C24H19N2O2P/c27-23-17-16-20(26-25-19-10-4-1-5-11-19)18-24(23)29(28,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-18,25H/b26-20+
CEJXQAIFWMHYKJ-LHLOQNFPSA-N
CSID:4831576, http://www.chemspider.com/Chemical-Structure.4831576.html (accessed 09:42, Jul 5, 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) = 4.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.00 (Adapted Stein & Brown method) Melting Pt (deg C): 90.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.06E-008 (Modified Grain method) Subcooled liquid VP: 8.76E-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): 0.7864 log Kow used: 4.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21.965 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.42E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.373E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.22 (KowWin est) Log Kaw used: -13.654 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.874 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9490 Biowin2 (Non-Linear Model) : 0.9085 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3623 (weeks-months) Biowin4 (Primary Survey Model) : 3.2654 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2135 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5533 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): 1.17E-005 Pa (8.76E-008 mm Hg) Log Koa (Koawin est ): 17.874 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.257 Octanol/air (Koa) model: 1.84E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.903 Mackay model : 0.954 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 88.2526 E-12 cm3/molecule-sec Half-Life = 0.121 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.454 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.350000 E-17 cm3/molecule-sec Half-Life = 3.274 Days (at 7E11 mol/cm3) Half-Life = 78.583 Hrs Fraction sorbed to airborne particulates (phi): 0.928 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1811 Log Koc: 3.258 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 = 2.546 (BCF = 351.7) log Kow used: 4.22 (estimated) Volatilization from Water: Henry LC: 5.42E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.156E+012 hours (8.984E+010 days) Half-Life from Model Lake : 2.352E+013 hours (9.801E+011 days) Removal In Wastewater Treatment: Total removal: 40.99 percent Total biodegradation: 0.41 percent Total sludge adsorption: 40.58 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 4.19e-008 2.8 1000 Water 10.6 900 1000 Soil 85.2 1.8e+003 1000 Sediment 4.18 8.1e+003 0 Persistence Time: 1.92e+003 hr
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