ChemSpider 2D Image | MFCD02667536 | C17H15BrN4O

MFCD02667536

  • Molecular FormulaC17H15BrN4O
  • Average mass371.231 Da
  • Monoisotopic mass370.042908 Da
  • ChemSpider ID7837108

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Benzimidazole-1-propanoic acid, 2-[(1E)-(4-bromophenyl)methylene]hydrazide [ACD/Index Name]
3-(1H-Benzimidazol-1-yl)-N'-[(E)-(4-bromophenyl)methylene]propanehydrazide [ACD/IUPAC Name]
3-(1H-Benzimidazol-1-yl)-N'-[(E)-(4-bromophényl)méthylène]propanehydrazide [French] [ACD/IUPAC Name]
3-(1H-benzimidazol-1-yl)-N'-[(E)-(4-bromophenyl)methylidene]propanohydrazide
3-(1H-Benzimidazol-1-yl)-N'-[(E)-(4-bromphenyl)methylen]propanhydrazid [German] [ACD/IUPAC Name]
MFCD02667536
3-(1H-benzimidazol-1-yl)-N'-[(E)-(4-bromophenyl)methylidene]propanehydrazide
3-(benzimidazol-1-yl)-N-[(E)-(4-bromophenyl)methylideneamino]propanamide
3-Benzoimidazol-1-yl-propionic acid (4-bromo-benzylidene)-hydrazide
518018-65-0 [RN]
More...

    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: 1.664
    Molar Refractivity: 94.8±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.44
    ACD/LogD (pH 5.5): 3.37
    ACD/BCF (pH 5.5): 200.98
    ACD/KOC (pH 5.5): 1438.86
    ACD/LogD (pH 7.4): 3.48
    ACD/BCF (pH 7.4): 259.90
    ACD/KOC (pH 7.4): 1860.62
    Polar Surface Area: 59 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 52.9±7.0 dyne/cm
    Molar Volume: 255.5±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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-012  (Modified Grain method)
    Subcooled liquid VP: 4.84E-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):  8.326
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.921 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.179E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -11.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.465
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4605
   Biowin2 (Non-Linear Model)     :   0.0191
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2428  (months      )
   Biowin4 (Primary Survey Model) :   3.1586  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0625
   Biowin6 (MITI Non-Linear Model):   0.0111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0623
 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):  6.45E-008 Pa (4.84E-010 mm Hg)
  Log Koa (Koawin est  ): 14.465
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  46.5 
       Octanol/air (Koa) model:  71.6 
   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 =  49.4213 E-12 cm3/molecule-sec
      Half-Life =     0.216 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.597 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    :  6.505E+004
      Log Koc:  4.813 

 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 = 1.773 (BCF = 59.27)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.295E+009  hours   (3.456E+008 days)
    Half-Life from Model Lake : 9.049E+010  hours   (3.77E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               7.93  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  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       0.00199         5.19         1000       
   Water     9.97            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.415           1.3e+004     0          
     Persistence Time: 2.73e+003 hr

    Click to predict properties on the Chemicalize site


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