ChemSpider 2D Image | N-{2-[(2E)-2-(5-Bromo-2-methoxybenzylidene)hydrazino]-2-oxoethyl}isonicotinamide | C16H15BrN4O3

N-{2-[(2E)-2-(5-Bromo-2-methoxybenzylidene)hydrazino]-2-oxoethyl}isonicotinamide

  • Molecular FormulaC16H15BrN4O3
  • Average mass391.219 Da
  • Monoisotopic mass390.032745 Da
  • ChemSpider ID7882168

  • Double-bond stereo - Double-bond stereo

More details:

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

N-{2-[(2E)-2-(5-Brom-2-methoxybenzyliden)hydrazino]-2-oxoethyl}isonicotinamid [German] [ACD/IUPAC Name]
N-{2-[(2E)-2-(5-Bromo-2-methoxybenzylidene)hydrazino]-2-oxoethyl}isonicotinamide [ACD/IUPAC Name]
N-{2-[(2E)-2-(5-Bromo-2-méthoxybenzylidène)hydrazino]-2-oxoéthyl}isonicotinamide [French] [ACD/IUPAC Name]
N-{2-[(2E)-2-(5-Bromo-2-methoxybenzylidene)hydrazino]-2-oxoethyl}isonicotinamide (non-preferred name)
372508-12-8 [RN]
N-(5-Bromo-2-methoxy-benzylidene-hydrazinocarbonylmethyl)-isonicotinamide
N-[2-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]pyridine-4-carboxamide
N-{2-[(2E)-2-(5-bromo-2-methoxybenzylidene)hydrazinyl]-2-oxoethyl}pyridine-4-carboxamide (non-preferred name)

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.627
    Molar Refractivity: 93.9±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.46
    ACD/LogD (pH 5.5): 1.78
    ACD/BCF (pH 5.5): 13.23
    ACD/KOC (pH 5.5): 220.74
    ACD/LogD (pH 7.4): 1.78
    ACD/BCF (pH 7.4): 13.30
    ACD/KOC (pH 7.4): 221.88
    Polar Surface Area: 93 Å2
    Polarizability: 37.2±0.5 10-24cm3
    Surface Tension: 51.2±7.0 dyne/cm
    Molar Volume: 264.7±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) =  1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.6E-013  (Modified Grain method)
    Subcooled liquid VP: 1.7E-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):  453.4
       log Kow used: 1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54387 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.358E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (KowWin est)
  Log Kaw used:  -14.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.225
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6384
   Biowin2 (Non-Linear Model)     :   0.2843
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8721  (months      )
   Biowin4 (Primary Survey Model) :   3.3936  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1010
   Biowin6 (MITI Non-Linear Model):   0.0186
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3988
 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):  2.27E-008 Pa (1.7E-010 mm Hg)
  Log Koa (Koawin est  ): 15.225
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  132 
       Octanol/air (Koa) model:  412 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.3958 E-12 cm3/molecule-sec
      Half-Life =     0.438 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.261 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    :  1.026E+004
      Log Koc:  4.011 

 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 = 0.097 (BCF = 1.25)
       log Kow used: 1.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.423E+012  hours   (3.093E+011 days)
    Half-Life from Model Lake : 8.098E+013  hours   (3.374E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       1.47e-005       10.5         1000       
   Water     42.9            1.44e+003    1000       
   Soil      57              2.88e+003    1000       
   Sediment  0.0923          1.3e+004     0          
     Persistence Time: 1.29e+003 hr

    Click to predict properties on the Chemicalize site


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