ChemSpider 2D Image | 1,4-Bis(1H-benzo[d]imidazol-2-yl)benzene | C20H14N4

1,4-Bis(1H-benzo[d]imidazol-2-yl)benzene

  • Molecular FormulaC20H14N4
  • Average mass310.352 Da
  • Monoisotopic mass310.121857 Da
  • ChemSpider ID725578

More details:

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

1,4-Bis(1H-benzo[d]imidazol-2-yl)benzene
1047-63-8 [RN]
1H-Benzimidazole, 2,2'-(1,4-phenylene)bis- [ACD/Index Name]
2,2'-(1,4-Phenylen)bis(1H-benzimidazol) [German] [ACD/IUPAC Name]
2,2'-(1,4-Phenylene)bis(1H-benzimidazole) [ACD/IUPAC Name]
2,2'-(1,4-Phénylène)bis(1H-benzimidazole) [French] [ACD/IUPAC Name]
2,2'-benzene-1,4-diylbis(1H-benzimidazole)
[1047-63-8] [RN]
1,4-bis(2-benzimidazolyl) benzene
1,4-Bis(2-benzimidazoyl)benzene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00431366 [DBID]
ZINC00353740 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 609.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.5±3.0 kJ/mol
Flash Point: 283.1±27.2 °C
Index of Refraction: 1.770
Molar Refractivity: 96.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.70
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 459.98
ACD/KOC (pH 5.5): 2309.18
ACD/LogD (pH 7.4): 4.19
ACD/BCF (pH 7.4): 898.42
ACD/KOC (pH 7.4): 4510.23
Polar Surface Area: 57 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 70.0±3.0 dyne/cm
Molar Volume: 231.3±3.0 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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-013  (Modified Grain method)
    Subcooled liquid VP: 8.2E-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):  0.3154
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31411 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-013  atm-m3/mole
   Group Method:   8.10E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.991E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -11.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.221
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5998
   Biowin2 (Non-Linear Model)     :   0.1981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5133  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4000  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1126
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3091
 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):  1.09E-008 Pa (8.2E-011 mm Hg)
  Log Koa (Koawin est  ): 15.221
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  274 
       Octanol/air (Koa) model:  408 
   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 = 127.5013 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.007 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    :  1.006E+005
      Log Koc:  5.002 

 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 = 2.383 (BCF = 241.7)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.017E+009  hours   (2.924E+008 days)
    Half-Life from Model Lake : 7.655E+010  hours   (3.189E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       0.016           2.01         1000       
   Water     12.1            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  2.85            8.1e+003     0          
     Persistence Time: 1.66e+003 hr

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