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Search term: MF = 'C_{20}H_{16}BrN_{3}O_{2}'
ChemSpider 2D Image | N'-{(E)-[4-(Benzyloxy)-3-bromophenyl]methylene}isonicotinohydrazide | C20H16BrN3O2

N'-{(E)-[4-(Benzyloxy)-3-bromophenyl]methylene}isonicotinohydrazide

  • Molecular FormulaC20H16BrN3O2
  • Average mass410.264 Da
  • Monoisotopic mass409.042572 Da
  • ChemSpider ID7943106

  • Double-bond stereo - Double-bond stereo

More details:

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

4-Pyridinecarboxylic acid, 2-[(1E)-[3-bromo-4-(phenylmethoxy)phenyl]methylene]hydrazide [ACD/Index Name]
N'-{(E)-[4-(Benzyloxy)-3-bromophenyl]methylene}isonicotinohydrazide [ACD/IUPAC Name]
N'-{(E)-[4-(Benzyloxy)-3-bromophényl]méthylène}isonicotinohydrazide [French] [ACD/IUPAC Name]
N'-{(E)-[4-(Benzyloxy)-3-bromphenyl]methylen}isonicotinohydrazid [German] [ACD/IUPAC Name]
348595-03-9 [RN]
Isonicotinic acid (4-benzyloxy-3-bromo-benzylidene)-hydrazide
N-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]pyridine-4-carboxamide
N`-[(1E)-[4-(BENZYLOXY)-3-BROMOPHENYL]METHYLIDENE]PYRIDINE-4-CARBOHYDRAZIDE
N-{(1E)-2-[3-bromo-4-(phenylmethoxy)phenyl]-1-azavinyl}-4-pyridylcarboxamide
N'-{(E)-[4-(benzyloxy)-3-bromophenyl]methylidene}pyridine-4-carbohydrazide

    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: 1.626
    Molar Refractivity: 106.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.42
    ACD/LogD (pH 5.5): 3.86
    ACD/BCF (pH 5.5): 503.95
    ACD/KOC (pH 5.5): 2987.37
    ACD/LogD (pH 7.4): 3.86
    ACD/BCF (pH 7.4): 505.83
    ACD/KOC (pH 7.4): 2998.52
    Polar Surface Area: 64 Å2
    Polarizability: 42.0±0.5 10-24cm3
    Surface Tension: 48.4±7.0 dyne/cm
    Molar Volume: 299.4±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.27E-012  (Modified Grain method)
    Subcooled liquid VP: 1.39E-009 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):  0.595
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.2269 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.596E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -13.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.583
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5473
   Biowin2 (Non-Linear Model)     :   0.1105
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9062  (months      )
   Biowin4 (Primary Survey Model) :   3.1656  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1467
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7539
 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):  1.85E-007 Pa (1.39E-009 mm Hg)
  Log Koa (Koawin est  ): 17.583
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.2 
       Octanol/air (Koa) model:  9.4E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.7366 E-12 cm3/molecule-sec
      Half-Life =     0.416 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.987 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.499E+005
      Log Koc:  5.544 

 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 = 2.589 (BCF = 388.1)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.966E+011  hours   (4.152E+010 days)
    Half-Life from Model Lake : 1.087E+013  hours   (4.53E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       5.45e-006       9.97         1000       
   Water     8.11            1.44e+003    1000       
   Soil      87.2            2.88e+003    1000       
   Sediment  4.66            1.3e+004     0          
     Persistence Time: 3e+003 hr

    Click to predict properties on the Chemicalize site


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