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- Double-bond stereo
3-[(E)-(Dodecanoylhydrazono)methyl]phenyl 2,4-dichlorobenzoate
O=C(Oc1cc(\C=N\NC(=O)CCCCCCCCCCC)ccc1)c2ccc(Cl)cc2Cl
InChI=1S/C26H32Cl2N2O3/c1-2-3-4-5-6-7-8-9-10-14-25(31)30-29-19-20-12-11-13-22(17-20)33-26(32)23-16-15-21(27)18-24(23)28/h11-13,15-19H,2-10,14H2,1H3,(H,30,31)/b29-19+
QFBFLXMLUBYGAX-VUTHCHCSSA-N
CSID:7906577, http://www.chemspider.com/Chemical-Structure.7906577.html (accessed 00:40, May 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) = 8.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 609.69 (Adapted Stein & Brown method) Melting Pt (deg C): 263.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.95E-014 (Modified Grain method) Subcooled liquid VP: 4.12E-011 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): 9.208e-005 log Kow used: 8.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00019407 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.37E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.988E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.13 (KowWin est) Log Kaw used: -8.658 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.788 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4313 Biowin2 (Non-Linear Model) : 0.1113 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1385 (months ) Biowin4 (Primary Survey Model) : 3.3060 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1485 Biowin6 (MITI Non-Linear Model): 0.0143 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5689 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): 5.49E-009 Pa (4.12E-011 mm Hg) Log Koa (Koawin est ): 16.788 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 546 Octanol/air (Koa) model: 1.51E+004 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 = 29.6399 E-12 cm3/molecule-sec Half-Life = 0.361 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.330 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 : 1.013E+007 Log Koc: 7.006 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.065E+000 L/mol-sec Kb Half-Life at pH 8: 7.535 days Kb Half-Life at pH 7: 75.350 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.758 (BCF = 57.27) log Kow used: 8.13 (estimated) Volatilization from Water: Henry LC: 5.37E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.417E+007 hours (1.007E+006 days) Half-Life from Model Lake : 2.637E+008 hours (1.099E+007 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.0542 8.66 1000 Water 1.33 1.44e+003 1000 Soil 33.6 2.88e+003 1000 Sediment 65 1.3e+004 0 Persistence Time: 5.07e+003 hr
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