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- Double-bond stereo
4-[(E)-({4-[(4-Methylbenzyl)oxy]benzoyl}hydrazono)methyl]phenyl 3-methylbenzoate
O=C(Oc1ccc(cc1)/C=N/NC(=O)c3ccc(OCc2ccc(cc2)C)cc3)c4cccc(c4)C
InChI=1S/C30H26N2O4/c1-21-6-8-24(9-7-21)20-35-27-16-12-25(13-17-27)29(33)32-31-19-23-10-14-28(15-11-23)36-30(34)26-5-3-4-22(2)18-26/h3-19H,20H2,1-2H3,(H,32,33)/b31-19+
FYYYZEDETCIIHI-ZCTHSVRISA-N
CSID:7870577, http://www.chemspider.com/Chemical-Structure.7870577.html (accessed 07:40, Jul 9, 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) = 6.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 659.82 (Adapted Stein & Brown method) Melting Pt (deg C): 287.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.43E-015 (Modified Grain method) Subcooled liquid VP: 1.97E-012 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): 0.001804 log Kow used: 6.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00058511 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.62E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.482E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.72 (KowWin est) Log Kaw used: -12.568 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.288 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9351 Biowin2 (Non-Linear Model) : 0.9758 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0740 (months ) Biowin4 (Primary Survey Model) : 3.3263 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0236 Biowin6 (MITI Non-Linear Model): 0.0078 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0587 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): 2.63E-010 Pa (1.97E-012 mm Hg) Log Koa (Koawin est ): 19.288 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.14E+004 Octanol/air (Koa) model: 4.76E+006 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 = 44.7906 E-12 cm3/molecule-sec Half-Life = 0.239 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.866 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 : 5.672E+006 Log Koc: 6.754 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.982E-001 L/mol-sec Kb Half-Life at pH 8: 40.465 days Kb Half-Life at pH 7: 1.108 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.472 (BCF = 2.962e+004) log Kow used: 6.72 (estimated) Volatilization from Water: Henry LC: 6.62E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.935E+011 hours (8.061E+009 days) Half-Life from Model Lake : 2.111E+012 hours (8.794E+010 days) Removal In Wastewater Treatment: Total removal: 93.67 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.90 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 0.0107 5.73 1000 Water 1.48 1.44e+003 1000 Soil 41.5 2.88e+003 1000 Sediment 57 1.3e+004 0 Persistence Time: 5.62e+003 hr
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