ChemSpider 2D Image | 4-[(E)-(1H-Benzimidazol-2-ylhydrazono)methyl]benzoic acid | C15H12N4O2

4-[(E)-(1H-Benzimidazol-2-ylhydrazono)methyl]benzoic acid

  • Molecular FormulaC15H12N4O2
  • Average mass280.281 Da
  • Monoisotopic mass280.096039 Da
  • ChemSpider ID7874988

  • Double-bond stereo - Double-bond stereo

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

4-[(1H-benzimidazol-2-ylhydrazinylidene)methyl]benzoic acid
4-[(E)-(1,3-Dihydro-2H-benzimidazol-2-ylidenehydrazono)methyl]benzoic acid [ACD/IUPAC Name]
4-[(E)-(1,3-Dihydro-2H-benzimidazol-2-ylidenhydrazono)methyl]benzoesäure [German] [ACD/IUPAC Name]
4-[(E)-(1H-Benzimidazol-2-ylhydrazono)methyl]benzoic acid
Acide 4-[(E)-(1H-benzimidazol-2-ylhydrazono)méthyl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(E)-[2-(1H-benzimidazol-2-yl)hydrazinylidene]methyl]- [ACD/Index Name]
(E)-4-((2-(1H-benzo[d]imidazol-2-yl)hydrazono)methyl)benzoic acid
4-[(1E)-2-(benzimidazol-2-ylamino)-2-azavinyl]benzoic acid
4-[(1H-Benzoimidazol-2-yl)-hydrazonomethyl]-benzoic acid
4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]benzoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3324/0141174 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 554.6±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.9±3.0 kJ/mol
    Flash Point: 289.2±30.7 °C
    Index of Refraction: 1.699
    Molar Refractivity: 77.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.59
    ACD/LogD (pH 5.5): 0.81
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.33
    ACD/LogD (pH 7.4): 0.45
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.32
    Polar Surface Area: 90 Å2
    Polarizability: 30.9±0.5 10-24cm3
    Surface Tension: 58.9±7.0 dyne/cm
    Molar Volume: 202.0±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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.54E-012  (Modified Grain method)
    Subcooled liquid VP: 1.43E-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):  165.5
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  146.66 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.63E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.680E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -13.638  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.958
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7910
   Biowin2 (Non-Linear Model)     :   0.8102
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6676  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4511  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3112
   Biowin6 (MITI Non-Linear Model):   0.1304
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3713
 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):  1.91E-007 Pa (1.43E-009 mm Hg)
  Log Koa (Koawin est  ): 15.958
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.7 
       Octanol/air (Koa) model:  2.23E+003 
   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 = 204.1729 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.629 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    :  2196
      Log Koc:  3.342 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  5.63E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.741E+012  hours   (7.254E+010 days)
    Half-Life from Model Lake : 1.899E+013  hours   (7.914E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  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       4.76e-006       1.26         1000       
   Water     18.1            900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  0.109           8.1e+003     0          
     Persistence Time: 1.58e+003 hr

    Click to predict properties on the Chemicalize site


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