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- Double-bond stereo
Ethyl (4-{(Z)-[(3-bromophenyl)hydrazono]methyl}-2-ethoxyphenoxy)acetate
CCOc1cc(ccc1OCC(=O)OCC)/C=N\Nc2cccc(c2)Br
InChI=1S/C19H21BrN2O4/c1-3-24-18-10-14(8-9-17(18)26-13-19(23)25-4-2)12-21-22-16-7-5-6-15(20)11-16/h5-12,22H,3-4,13H2,1-2H3/b21-12-
TXEFEKBGUBRAQK-MTJSOVHGSA-N
CSID:4778102, http://www.chemspider.com/Chemical-Structure.4778102.html (accessed 02:21, May 18, 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) = 4.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 471.33 (Adapted Stein & Brown method) Melting Pt (deg C): 192.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.5E-009 (Modified Grain method) Subcooled liquid VP: 1.44E-007 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): 0.5213 log Kow used: 4.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.52639 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.70E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.658E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.26 (KowWin est) Log Kaw used: -9.158 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.418 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8746 Biowin2 (Non-Linear Model) : 0.9806 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1561 (months ) Biowin4 (Primary Survey Model) : 3.4696 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5566 Biowin6 (MITI Non-Linear Model): 0.3516 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6479 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): 1.92E-005 Pa (1.44E-007 mm Hg) Log Koa (Koawin est ): 13.418 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.156 Octanol/air (Koa) model: 6.43 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.849 Mackay model : 0.926 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 82.5253 E-12 cm3/molecule-sec Half-Life = 0.130 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.555 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.888 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9127 Log Koc: 3.960 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.205E+000 L/mol-sec Kb Half-Life at pH 8: 1.908 days Kb Half-Life at pH 7: 19.076 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.579 (BCF = 379.2) log Kow used: 4.26 (estimated) Volatilization from Water: Henry LC: 1.7E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.069E+007 hours (2.945E+006 days) Half-Life from Model Lake : 7.712E+008 hours (3.213E+007 days) Removal In Wastewater Treatment: Total removal: 43.12 percent Total biodegradation: 0.42 percent Total sludge adsorption: 42.69 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 0.000681 3.11 1000 Water 8.16 1.44e+003 1000 Soil 87.3 2.88e+003 1000 Sediment 4.58 1.3e+004 0 Persistence Time: 2.98e+003 hr
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