ChemSpider 2D Image | Benzimidazolone | C7H4N2O

Benzimidazolone

  • Molecular FormulaC7H4N2O
  • Average mass132.120 Da
  • Monoisotopic mass132.032364 Da
  • ChemSpider ID142712

More details:

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

2-Benzimidazolone
2H-Benzimidazol-2-on [German] [ACD/IUPAC Name]
2H-Benzimidazol-2-one [ACD/Index Name] [ACD/IUPAC Name]
2H-Benzimidazol-2-one [French] [ACD/Index Name] [ACD/IUPAC Name]
2H-Benzo[d]imidazol-2-one
2-Oxobenzimidazole
43135-91-7 [RN]
Benzimidazolone
"1,3-BENZODIAZOL-2-ONE"
"1,3-BENZODIAZOL-2-ONE"|"2H-1,3-BENZODIAZOL-2-ONE"
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 249.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.6±3.0 kJ/mol
Flash Point: 98.6±28.0 °C
Index of Refraction: 1.701
Molar Refractivity: 36.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.10
ACD/LogD (pH 5.5): 0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 24.77
ACD/LogD (pH 7.4): 0.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 24.77
Polar Surface Area: 42 Å2
Polarizability: 14.5±0.5 10-24cm3
Surface Tension: 57.0±7.0 dyne/cm
Molar Volume: 94.7±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  253.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0106  (Modified Grain method)
    Subcooled liquid VP: 0.0223 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):  2591
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  733.13 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.69E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.112E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -2.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.443
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6846
   Biowin2 (Non-Linear Model)     :   0.7563
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9072  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6571  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3438
   Biowin6 (MITI Non-Linear Model):   0.2360
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5420
 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):  2.97 Pa (0.0223 mm Hg)
  Log Koa (Koawin est  ): 4.443
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E-006 
       Octanol/air (Koa) model:  6.81E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.64E-005 
       Mackay model           :  8.07E-005 
       Octanol/air (Koa) model:  5.45E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.0000 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.904 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.810000 E-17 cm3/molecule-sec
      Half-Life =     1.415 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 Hrs
   Fraction sorbed to airborne particulates (phi): 5.86E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1613
      Log Koc:  3.208 

 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 = 0.690 (BCF = 4.899)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  5.69E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:         13  hours
    Half-Life from Model Lake :      238.2  hours   (9.925 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  percent
    Total to Air:                2.94  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.327           1.72         1000       
   Water     34.5            360          1000       
   Soil      65.1            720          1000       
   Sediment  0.101           3.24e+003    0          
     Persistence Time: 335 hr

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