ChemSpider 2D Image | 1,2-di(1H-benzimidazol-2-yl)-1,2-ethanediol | C16H14N4O2

1,2-di(1H-benzimidazol-2-yl)-1,2-ethanediol

  • Molecular FormulaC16H14N4O2
  • Average mass294.308 Da
  • Monoisotopic mass294.111664 Da
  • ChemSpider ID219549

More details:

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

1,2-bis(1H-1,3-benzodiazol-2-yl)ethane-1,2-diol
1,2-Bis(1H-benzimidazol-2-yl)-1,2-ethandiol [German] [ACD/IUPAC Name]
1,2-Bis(1H-benzimidazol-2-yl)-1,2-ethanediol [ACD/IUPAC Name]
1,2-Bis(1H-benzimidazol-2-yl)-1,2-éthanediol [French] [ACD/IUPAC Name]
1,2-Bis(1H-benzimidazol-2-yl)ethane-1,2-diol
1,2-bis(1H-benzo[d]imidazol-2-yl)ethane-1,2-diol
1,2-di(1H-benzimidazol-2-yl)-1,2-ethanediol
1,2-di(1H-benzo[d]imidazol-2-yl)-1,2-ethanediol
1,2-Ethanediol, 1,2-bis(1H-benzimidazol-2-yl)- [ACD/Index Name]
3314-32-7 [RN]
More...

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

MFCD00128421 [DBID]
BAS 00255288 [DBID]
IFLab1_004006 [DBID]
NSC127160 [DBID]
NSC70380 [DBID]
ZERO/006135 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 726.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.4±3.0 kJ/mol
Flash Point: 393.3±32.9 °C
Index of Refraction: 1.834
Molar Refractivity: 84.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.22
ACD/LogD (pH 5.5): 0.47
ACD/BCF (pH 5.5): 1.22
ACD/KOC (pH 5.5): 36.03
ACD/LogD (pH 7.4): 0.63
ACD/BCF (pH 7.4): 1.77
ACD/KOC (pH 7.4): 52.33
Polar Surface Area: 98 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 99.1±3.0 dyne/cm
Molar Volume: 190.8±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) =  0.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.32E-016  (Modified Grain method)
    Subcooled liquid VP: 2.42E-013 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):  347.2
       log Kow used: 0.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11036 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.95E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.040E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.55  (KowWin est)
  Log Kaw used:  -15.792  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9249
   Biowin2 (Non-Linear Model)     :   0.7436
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8687  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6820  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2051
   Biowin6 (MITI Non-Linear Model):   0.0775
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4043
 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):  3.23E-011 Pa (2.42E-013 mm Hg)
  Log Koa (Koawin est  ): 16.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.3E+004 
       Octanol/air (Koa) model:  5.4E+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 = 187.8009 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.683 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    :  22.65
      Log Koc:  1.355 

 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: 0.55 (estimated)

 Volatilization from Water:
    Henry LC:  3.95E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.543E+014  hours   (1.06E+013 days)
    Half-Life from Model Lake : 2.774E+015  hours   (1.156E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       0.000554        1.37         1000       
   Water     37.2            360          1000       
   Soil      62.7            720          1000       
   Sediment  0.0704          3.24e+003    0          
     Persistence Time: 590 hr

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