ChemSpider 2D Image | Ethyl (5-bromo-2-methoxy-4-{(Z)-[(3-methylphenyl)hydrazono]methyl}phenoxy)acetate | C19H21BrN2O4

Ethyl (5-bromo-2-methoxy-4-{(Z)-[(3-methylphenyl)hydrazono]methyl}phenoxy)acetate

  • Molecular FormulaC19H21BrN2O4
  • Average mass421.285 Da
  • Monoisotopic mass420.068451 Da
  • ChemSpider ID4783086
  • Double-bond stereo - Double-bond stereo


More details:






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

(5-Bromo-2-méthoxy-4-{(Z)-[(3-méthylphényl)hydrazono]méthyl}phénoxy)acétate d'éthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[5-bromo-2-methoxy-4-[(Z)-[2-(3-methylphenyl)hydrazinylidene]methyl]phenoxy]-, ethyl ester [ACD/Index Name]
Ethyl (5-bromo-2-methoxy-4-{(Z)-[(3-methylphenyl)hydrazono]methyl}phenoxy)acetate [ACD/IUPAC Name]
Ethyl-(5-brom-2-methoxy-4-{(Z)-[(3-methylphenyl)hydrazono]methyl}phenoxy)acetat [German] [ACD/IUPAC Name]
(Z)-ethyl 2-(5-bromo-2-methoxy-4-((2-(m-tolyl)hydrazono)methyl)phenoxy)acetate
[5-Bromo-2-methoxy-4-(m-tolyl-hydrazonomethyl)-phenoxy]-acetic acid ethyl ester
514219-53-5 [RN]
ethyl (5-bromo-2-methoxy-4-{(Z)-[2-(3-methylphenyl)hydrazinylidene]methyl}phenoxy)acetate
ethyl {5-bromo-2-methoxy-4-[2-(3-methylphenyl)carbohydrazonoyl]phenoxy}acetate
ethyl {5-bromo-2-methoxy-4-[2-(3-methylphenyl)carbonohydrazonoyl]phenoxy}acetate
More...

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

AK-968/40388986 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 509.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.0±3.0 kJ/mol
    Flash Point: 262.0±30.1 °C
    Index of Refraction: 1.563
    Molar Refractivity: 103.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.87
    ACD/LogD (pH 5.5): 4.47
    ACD/BCF (pH 5.5): 1470.87
    ACD/KOC (pH 5.5): 6440.36
    ACD/LogD (pH 7.4): 4.47
    ACD/BCF (pH 7.4): 1471.30
    ACD/KOC (pH 7.4): 6442.27
    Polar Surface Area: 69 Å2
    Polarizability: 40.9±0.5 10-24cm3
    Surface Tension: 40.7±7.0 dyne/cm
    Molar Volume: 317.5±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) =  4.31
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  471.33  (Adapted Stein & Brown method)
        Melting Pt (deg C):  195.31  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.34E-009  (Modified Grain method)
        Subcooled liquid VP: 1.45E-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):  0.4667
           log Kow used: 4.31 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.54071 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.42E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.779E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.31  (KowWin est)
      Log Kaw used:  -9.236  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.546
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9293
       Biowin2 (Non-Linear Model)     :   0.9890
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0813  (months      )
       Biowin4 (Primary Survey Model) :   3.4011  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5404
       Biowin6 (MITI Non-Linear Model):   0.2985
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.3455
     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):  1.93E-005 Pa (1.45E-007 mm Hg)
      Log Koa (Koawin est  ): 13.546
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.155 
           Octanol/air (Koa) model:  8.63 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.849 
           Mackay model           :  0.925 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 131.7872 E-12 cm3/molecule-sec
          Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.974 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.887 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  8182
          Log Koc:  3.913 
    
     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 = 2.622 (BCF = 418.9)
           log Kow used: 4.31 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.42E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 8.463E+007  hours   (3.526E+006 days)
        Half-Life from Model Lake : 9.232E+008  hours   (3.847E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:              45.81  percent
        Total biodegradation:        0.44  percent
        Total sludge adsorption:    45.36  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       0.000569        1.95         1000       
       Water     8.09            1.44e+003    1000       
       Soil      86.8            2.88e+003    1000       
       Sediment  5.12            1.3e+004     0          
         Persistence Time: 2.99e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement