ChemSpider 2D Image | 5-Aminobenzimidazole | C7H7N3

5-Aminobenzimidazole

  • Molecular FormulaC7H7N3
  • Average mass133.151 Da
  • Monoisotopic mass133.063995 Da
  • ChemSpider ID13034

More details:






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

1H-5-Aminobenzimidazole
1H-1,3-benzodiazol-6-amine
1H-Benzimidazol-5-amin [German] [ACD/IUPAC Name]
1H-Benzimidazol-5-amine [ACD/Index Name] [ACD/IUPAC Name]
1H-Benzimidazol-5-amine [French] [ACD/Index Name] [ACD/IUPAC Name]
1H-Benzimidazol-6-amine [ACD/Index Name] [ACD/IUPAC Name]
1H-Benzimidazol-6-amine [French] [ACD/Index Name] [ACD/IUPAC Name]
213-279-0 [EINECS]
3H-Benzoimidazol-5-ylamine
55299-95-1 [RN]
More...

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

7L7289019S [DBID]
BAS 03420912 [DBID]
CCRIS 4693 [DBID]
NSC 231612 [DBID]
NSC11998 [DBID]
NSC170648 [DBID]
NSC231612 [DBID]
UNII:7L7289019S [DBID]
UNII-7L7289019S [DBID]
ZINC04692941 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Brown-yellow Solid Novochemy [NC-01062]
      Not Available Novochemy [NC-41265]
    • Safety:

      20/21/22 Novochemy [NC-01062] , [NC-41265]
      20/21/36/37/39 Novochemy [NC-01062] , [NC-41265]
      GHS07; GHS09 Novochemy [NC-01062] , [NC-41265]
      H304; H332 Novochemy [NC-01062]
      H332; H403 Novochemy [NC-41265]
      Harmful/Irritant/Store under Argon SynQuest 3H32-1-BQ, 3H30-1-X0, 57155
      IRRITANT Matrix Scientific 043881
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-01062]
      P332+P313; P305+P351+P338 Novochemy [NC-41265]
      R22 Novochemy [NC-01062]
      R52/53 Novochemy [NC-41265]
      Warning Novochemy [NC-01062] , [NC-41265]
  • Gas Chromatography

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 476.1±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.0±3.0 kJ/mol
Flash Point: 273.2±8.4 °C
Index of Refraction: 1.780
Molar Refractivity: 40.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.10
ACD/LogD (pH 5.5): -0.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.30
ACD/LogD (pH 7.4): 0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 33.02
Polar Surface Area: 55 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 79.4±3.0 dyne/cm
Molar Volume: 97.4±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) =  0.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87E-006  (Modified Grain method)
    Subcooled liquid VP: 3.12E-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):  4.784e+004
       log Kow used: 0.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54719 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 :   1.30E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.051E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.32  (KowWin est)
  Log Kaw used:  -8.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.595
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4504
   Biowin2 (Non-Linear Model)     :   0.3124
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7700  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5472  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1912
   Biowin6 (MITI Non-Linear Model):   0.1126
 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):  0.00416 Pa (3.12E-005 mm Hg)
  Log Koa (Koawin est  ): 8.595
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000721 
       Octanol/air (Koa) model:  9.66E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0254 
       Mackay model           :  0.0545 
       Octanol/air (Koa) model:  0.00767 

 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): 0.04 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  174.9
      Log Koc:  2.243 

 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: 0.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.197E+006  hours   (2.165E+005 days)
    Half-Life from Model Lake : 5.669E+007  hours   (2.362E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       0.00306         1.28         1000       
   Water     38.1            360          1000       
   Soil      61.9            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 579 hr




                    

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