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- Charge
- Double-bond stereo
(2E)-{[(1E)-3-Oxo-1,3-diphenyl-1-propen-1-yl]hydrazono}(phenyl)acetate
O=C(\C=C(\N\N=C(/c1ccccc1)C([O-])=O)c2ccccc2)c3ccccc3
InChI=1S/C23H18N2O3/c26-21(18-12-6-2-7-13-18)16-20(17-10-4-1-5-11-17)24-25-22(23(27)28)19-14-8-3-9-15-19/h1-16,24H,(H,27,28)/p-1/b20-16+,25-22+
LFVQCRCEWWGIPQ-FAWOWOMASA-M
CSID:10531917, http://www.chemspider.com/Chemical-Structure.10531917.html (accessed 11:26, May 21, 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) = 4.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 542.05 (Adapted Stein & Brown method) Melting Pt (deg C): 232.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.37E-011 (Modified Grain method) Subcooled liquid VP: 2.33E-009 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): 2.953 log Kow used: 4.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 49.671 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.60E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.261E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.21 (KowWin est) Log Kaw used: -13.184 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.394 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0350 Biowin2 (Non-Linear Model) : 0.9657 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7888 (weeks ) Biowin4 (Primary Survey Model) : 3.6913 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0385 Biowin6 (MITI Non-Linear Model): 0.0125 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2195 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): 3.11E-007 Pa (2.33E-009 mm Hg) Log Koa (Koawin est ): 17.394 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.66 Octanol/air (Koa) model: 6.08E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 89.6754 E-12 cm3/molecule-sec Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.431 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): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.716E+004 Log Koc: 4.757 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 = 0.500 (BCF = 3.162) log Kow used: 4.21 (estimated) Volatilization from Water: Henry LC: 1.6E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.043E+011 hours (2.934E+010 days) Half-Life from Model Lake : 7.683E+012 hours (3.201E+011 days) Removal In Wastewater Treatment: Total removal: 40.46 percent Total biodegradation: 0.40 percent Total sludge adsorption: 40.06 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 1.59e-005 2.35 1000 Water 15.4 360 1000 Soil 81.5 720 1000 Sediment 3.1 3.24e+003 0 Persistence Time: 806 hr
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