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ChemSpider 2D Image | Ethyl {2-[(E)-{[(4-bromo-2-methoxyphenoxy)acetyl]hydrazono}methyl]phenoxy}acetate | C20H21BrN2O6

Ethyl {2-[(E)-{[(4-bromo-2-methoxyphenoxy)acetyl]hydrazono}methyl]phenoxy}acetate

  • Molecular FormulaC20H21BrN2O6
  • Average mass465.294 Da
  • Monoisotopic mass464.058289 Da
  • ChemSpider ID4497115
  • Double-bond stereo - Double-bond stereo


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

{2-[(E)-{[2-(4-Bromo-2-méthoxyphénoxy)acétyl]hydrazono}méthyl]phénoxy}acétate d'éthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-(4-bromo-2-methoxyphenoxy)-, 2-[(1E)-[2-(2-ethoxy-2-oxoethoxy)phenyl]methylene]hydrazide [ACD/Index Name]
Ethyl {2-[(E)-{[(4-bromo-2-methoxyphenoxy)acetyl]hydrazono}methyl]phenoxy}acetate [ACD/IUPAC Name]
Ethyl-{2-[(E)-{[(4-brom-2-methoxyphenoxy)acetyl]hydrazono}methyl]phenoxy}acetat [German] [ACD/IUPAC Name]
(E)-ethyl 2-(2-((2-(2-(4-bromo-2-methoxyphenoxy)acetyl)hydrazono)methyl)phenoxy)acetate
324030-76-4 [RN]
ETHYL (2-(2-[(4-BROMO-2-METHOXYPHENOXY)ACETYL]CARBOHYDRAZONOYL)PHENOXY)ACETATE
ethyl (2-{2-[(4-bromo-2-methoxyphenoxy)acetyl]carbohydrazonoyl}phenoxy)acetate
ethyl (2-{2-[(4-bromo-2-methoxyphenoxy)acetyl]carbonohydrazonoyl}phenoxy)acetate
ethyl 2-[2-[(E)-[[2-(4-bromo-2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/09668053 [DBID]
BAS 00365685 [DBID]
BIM-0022310.P001 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.565
    Molar Refractivity: 110.2±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 4.10
    ACD/LogD (pH 5.5): 3.49
    ACD/BCF (pH 5.5): 266.35
    ACD/KOC (pH 5.5): 1895.59
    ACD/LogD (pH 7.4): 3.49
    ACD/BCF (pH 7.4): 266.34
    ACD/KOC (pH 7.4): 1895.49
    Polar Surface Area: 95 Å2
    Polarizability: 43.7±0.5 10-24cm3
    Surface Tension: 44.4±7.0 dyne/cm
    Molar Volume: 338.1±7.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                            
     Log Octanol-Water Partition Coef (SRC):
        Log Kow (KOWWIN v1.67 estimate) =  3.18
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  569.54  (Adapted Stein & Brown method)
        Melting Pt (deg C):  245.08  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.88E-012  (Modified Grain method)
        Subcooled liquid VP: 4.57E-010 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):  2.31
           log Kow used: 3.18 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  3.8073 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.31E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.983E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.18  (KowWin est)
      Log Kaw used:  -13.025  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.205
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9856
       Biowin2 (Non-Linear Model)     :   0.9961
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0008  (months      )
       Biowin4 (Primary Survey Model) :   3.4832  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6209
       Biowin6 (MITI Non-Linear Model):   0.3636
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.8259
     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):  6.09E-008 Pa (4.57E-010 mm Hg)
      Log Koa (Koawin est  ): 16.205
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  49.2 
           Octanol/air (Koa) model:  3.94E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.999 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  53.5574 E-12 cm3/molecule-sec
          Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.397 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    :  4.745E+004
          Log Koc:  4.676 
    
     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 = 1.746 (BCF = 55.71)
           log Kow used: 3.18 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.31E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.467E+011  hours   (2.278E+010 days)
        Half-Life from Model Lake : 5.964E+012  hours   (2.485E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:               7.55  percent
        Total biodegradation:        0.14  percent
        Total sludge adsorption:     7.41  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       3.66e-005       4.79         1000       
       Water     9.99            1.44e+003    1000       
       Soil      89.6            2.88e+003    1000       
       Sediment  0.386           1.3e+004     0          
         Persistence Time: 2.75e+003 hr
    
    
    
    
                        

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