ChemSpider 2D Image | benzimidazole-1,2-diamine | C7H8N4

benzimidazole-1,2-diamine

  • Molecular FormulaC7H8N4
  • Average mass148.165 Da
  • Monoisotopic mass148.074890 Da
  • ChemSpider ID381162

More details:

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

1H-1,3-benzodiazole-1,2-diamine
1H-Benzimidazol-1,2-diamin [German] [ACD/IUPAC Name]
1H-Benzimidazole-1,2-diamine [ACD/Index Name] [ACD/IUPAC Name]
1H-Benzimidazole-1,2-diamine [French] [ACD/Index Name] [ACD/IUPAC Name]
29540-87-2 [RN]
benzimidazole-1,2-diamine
1,2-Diaminobenzimidazole
1,3-benzodiazole-1,2-diamine
1052545-07-9 [RN]
1-amino-1H-benzimidazol-2-ylamine
More...

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

AE-848/30538008 [DBID]
NSC286695 [DBID]
ZINC00039580 [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: 407.6±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.0±3.0 kJ/mol
    Flash Point: 200.3±24.0 °C
    Index of Refraction: 1.774
    Molar Refractivity: 40.5±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 4
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.67
    ACD/LogD (pH 5.5): -0.56
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.95
    ACD/LogD (pH 7.4): 0.24
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 31.27
    Polar Surface Area: 70 Å2
    Polarizability: 16.1±0.5 10-24cm3
    Surface Tension: 72.2±7.0 dyne/cm
    Molar Volume: 97.2±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) =  -0.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-006  (Modified Grain method)
    Subcooled liquid VP: 2.62E-005 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):  8.358e+004
       log Kow used: -0.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8347e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.315E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.04  (KowWin est)
  Log Kaw used:  -11.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.103
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4433
   Biowin2 (Non-Linear Model)     :   0.2685
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7368  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5256  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1465
   Biowin6 (MITI Non-Linear Model):   0.0760
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1765
 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):  0.00349 Pa (2.62E-005 mm Hg)
  Log Koa (Koawin est  ): 11.103
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000859 
       Octanol/air (Koa) model:  0.0311 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0301 
       Mackay model           :  0.0643 
       Octanol/air (Koa) model:  0.713 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0472 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  295.2
      Log Koc:  2.470 

 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: -0.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.049E+009  hours   (1.687E+008 days)
    Half-Life from Model Lake : 4.417E+010  hours   (1.841E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.54e-006       1.28         1000       
   Water     45.8            900          1000       
   Soil      54.1            1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 981 hr

    Click to predict properties on the Chemicalize site


    Advertisement