ChemSpider 2D Image | (4E)-4-(1H-Benzimidazol-2-ylhydrazono)-3-hydroxy-2,5-cyclohexadien-1-one | C13H10N4O2

(4E)-4-(1H-Benzimidazol-2-ylhydrazono)-3-hydroxy-2,5-cyclohexadien-1-one

  • Molecular FormulaC13H10N4O2
  • Average mass254.244 Da
  • Monoisotopic mass254.080383 Da
  • ChemSpider ID7851269

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E)-4-(1H-Benzimidazol-2-ylhydrazono)-3-hydroxy-2,5-cyclohexadien-1-on [German] [ACD/IUPAC Name]
(4E)-4-(1H-Benzimidazol-2-ylhydrazono)-3-hydroxy-2,5-cyclohexadien-1-one [ACD/IUPAC Name]
(4E)-4-(1H-Benzimidazol-2-ylhydrazono)-3-hydroxy-2,5-cyclohexadién-1-one [French] [ACD/IUPAC Name]
2,5-Cyclohexadiene-1,4-dione, 2-hydroxy-, 1-[2-(1H-benzimidazol-2-yl)hydrazone], (1E)- [ACD/Index Name]
1,3-Benzenediol, 4-(1H-benzimidazol-2-ylazo)-, (5α)-
2-(2',4'-Dihydroxyphenyl-1-azo)benzimidazole
97420-55-8 [RN]
BIAR

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

Density: 1.5±0.1 g/cm3
Boiling Point: 509.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 261.6±32.9 °C
Index of Refraction: 1.744
Molar Refractivity: 68.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.09
ACD/LogD (pH 5.5): -0.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.46
ACD/LogD (pH 7.4): -1.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 90 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 65.1±7.0 dyne/cm
Molar Volume: 169.8±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) =  0.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-013  (Modified Grain method)
    Subcooled liquid VP: 1.57E-011 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):  6026
       log Kow used: 0.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  416.24 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.607E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.67  (KowWin est)
  Log Kaw used:  -15.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.874
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7921
   Biowin2 (Non-Linear Model)     :   0.5158
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7748  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5881  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2861
   Biowin6 (MITI Non-Linear Model):   0.0824
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0253
 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):  2.09E-009 Pa (1.57E-011 mm Hg)
  Log Koa (Koawin est  ): 15.874
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43E+003 
       Octanol/air (Koa) model:  1.84E+003 
   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 = 241.8350 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.531 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   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    :  62.24
      Log Koc:  1.794 

 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: 0.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.102E+013  hours   (2.542E+012 days)
    Half-Life from Model Lake : 6.656E+014  hours   (2.774E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.01e-005       1.05         1000       
   Water     36.7            360          1000       
   Soil      63.2            720          1000       
   Sediment  0.0701          3.24e+003    0          
     Persistence Time: 594 hr

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