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Search term: MF = 'C_{16}H_{14}Br_{2}N_{2}O_{2}'
ChemSpider 2D Image | N'-[(E)-(3,5-Dibromo-2-methoxyphenyl)methylene]-2-phenylacetohydrazide | C16H14Br2N2O2

N'-[(E)-(3,5-Dibromo-2-methoxyphenyl)methylene]-2-phenylacetohydrazide

  • Molecular FormulaC16H14Br2N2O2
  • Average mass426.103 Da
  • Monoisotopic mass423.942200 Da
  • ChemSpider ID17516976

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzeneacetic acid, 2-[(1E)-(3,5-dibromo-2-methoxyphenyl)methylene]hydrazide [ACD/Index Name]
N'-[(E)-(3,5-Dibrom-2-methoxyphenyl)methylen]-2-phenylacetohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-(3,5-Dibromo-2-methoxyphenyl)methylene]-2-phenylacetohydrazide [ACD/IUPAC Name]
N'-[(E)-(3,5-Dibromo-2-méthoxyphényl)méthylène]-2-phénylacétohydrazide [French] [ACD/IUPAC Name]
343592-01-8 [RN]
N'-[(E)-(3,5-dibromo-2-methoxyphenyl)methylidene]-2-phenylacetohydrazide
N-[(E)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-2-phenylacetamide
Phenyl-acetic acid (3,5-dibromo-2-methoxy-benzylidene)-hydrazide

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.615
    Molar Refractivity: 94.5±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.44
    ACD/LogD (pH 5.5): 4.89
    ACD/BCF (pH 5.5): 3081.13
    ACD/KOC (pH 5.5): 10934.86
    ACD/LogD (pH 7.4): 4.89
    ACD/BCF (pH 7.4): 3081.12
    ACD/KOC (pH 7.4): 10934.83
    Polar Surface Area: 51 Å2
    Polarizability: 37.4±0.5 10-24cm3
    Surface Tension: 46.4±7.0 dyne/cm
    Molar Volume: 270.6±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) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-010  (Modified Grain method)
    Subcooled liquid VP: 2.23E-008 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):  0.3337
       log Kow used: 4.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5112 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.629E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -10.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.576
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6387
   Biowin2 (Non-Linear Model)     :   0.1451
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8746  (months      )
   Biowin4 (Primary Survey Model) :   2.9394  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0343
   Biowin6 (MITI Non-Linear Model):   0.0115
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3960
 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):  2.97E-006 Pa (2.23E-008 mm Hg)
  Log Koa (Koawin est  ): 14.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01 
       Octanol/air (Koa) model:  92.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.4009 E-12 cm3/molecule-sec
      Half-Life =     0.695 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.334 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.36E+004
      Log Koc:  4.803 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.726 (BCF = 532.4)
       log Kow used: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.604E+008  hours   (2.752E+007 days)
    Half-Life from Model Lake : 7.205E+009  hours   (3.002E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              53.37  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.87  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       0.000462        16.7         1000       
   Water     7.79            1.44e+003    1000       
   Soil      85.4            2.88e+003    1000       
   Sediment  6.84            1.3e+004     0          
     Persistence Time: 3.07e+003 hr

    Click to predict properties on the Chemicalize site


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