- Double-bond stereo
2,2-Diphenyl-N'-[(2Z,3E)-4-phenyl-3-buten-2-ylidene]acetohydrazide
C/C(=N/NC(=O)C(c1ccccc1)c2ccccc2)/C=C/c3ccccc3
InChI=1S/C24H22N2O/c1-19(17-18-20-11-5-2-6-12-20)25-26-24(27)23(21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-18,23H,1H3,(H,26,27)/b18-17+,25-19-
QBQTXFWRYFNSPJ-IKODCFFISA-N
CSID:4792928, http://www.chemspider.com/Chemical-Structure.4792928.html (accessed 16:05, Apr 19, 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) = 6.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 530.87 (Adapted Stein & Brown method) Melting Pt (deg C): 225.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.17E-011 (Modified Grain method) Subcooled liquid VP: 4.51E-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): 0.03268 log Kow used: 6.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.025317 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.52E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.524E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.15 (KowWin est) Log Kaw used: -9.207 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.357 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0177 Biowin2 (Non-Linear Model) : 0.9811 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4071 (weeks-months) Biowin4 (Primary Survey Model) : 3.2825 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2161 Biowin6 (MITI Non-Linear Model): 0.0038 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2488 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): 6.01E-007 Pa (4.51E-009 mm Hg) Log Koa (Koawin est ): 15.357 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.99 Octanol/air (Koa) model: 558 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 74.6073 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 82.2073 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.720 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.561 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.089E+006 Log Koc: 6.851 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 = 4.034 (BCF = 1.082e+004) log Kow used: 6.15 (estimated) Volatilization from Water: Henry LC: 1.52E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.252E+007 hours (3.022E+006 days) Half-Life from Model Lake : 7.911E+008 hours (3.296E+007 days) Removal In Wastewater Treatment: Total removal: 92.70 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.93 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 0.0126 3.04 1000 Water 3 900 1000 Soil 43.5 1.8e+003 1000 Sediment 53.5 8.1e+003 0 Persistence Time: 3.26e+003 hr
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