ChemSpider 2D Image | 4,5,6,7-Tetrahydro-1H-benzimidazol-5-amine | C7H11N3

4,5,6,7-Tetrahydro-1H-benzimidazol-5-amine

  • Molecular FormulaC7H11N3
  • Average mass137.182 Da
  • Monoisotopic mass137.095291 Da
  • ChemSpider ID137336

More details:






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

(R)-4,5,6,7-Tetrahydro-1H-benzimidazol-5-amine
1H-Benzimidazol-5-amine, 4,5,6,7-tetrahydro- [ACD/Index Name]
4,5,6,7-Tetrahydro-1H-benzimidazol-5-amin [German] [ACD/IUPAC Name]
4,5,6,7-Tetrahydro-1H-benzimidazol-5-amine [ACD/IUPAC Name]
4,5,6,7-Tétrahydro-1H-benzimidazol-5-amine [French] [ACD/IUPAC Name]
4,5,6,7-Tetrahydro-1H-benzo[d]imidazol-5-amine
72748-85-7 [RN]
(±)-5-AMINO-4,5,6,7-TETRAHYDROBENZOIMIDAZOLE
(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-amine
(6R)-4,5,6,7-Tetrahydro-1H-benzimidazol-6-amine [ACD/IUPAC Name]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 377.8±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.6±3.0 kJ/mol
    Flash Point: 210.3±15.1 °C
    Index of Refraction: 1.593
    Molar Refractivity: 39.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.28
    ACD/LogD (pH 5.5): -4.24
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.57
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 55 Å2
    Polarizability: 15.5±0.5 10-24cm3
    Surface Tension: 57.1±3.0 dyne/cm
    Molar Volume: 115.4±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) =  -0.66
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  343.20  (Adapted Stein & Brown method)
        Melting Pt (deg C):  117.91  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.3E-005  (Modified Grain method)
        Subcooled liquid VP: 0.000191 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):  3.161e+005
           log Kow used: -0.66 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1e+006 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.62E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.313E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.66  (KowWin est)
      Log Kaw used:  -7.970  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  7.310
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8361
       Biowin2 (Non-Linear Model)     :   0.8976
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.9204  (weeks       )
       Biowin4 (Primary Survey Model) :   3.6931  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4214
       Biowin6 (MITI Non-Linear Model):   0.2195
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.7322
     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):  0.0255 Pa (0.000191 mm Hg)
      Log Koa (Koawin est  ): 7.310
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000118 
           Octanol/air (Koa) model:  5.01E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00424 
           Mackay model           :  0.00934 
           Octanol/air (Koa) model:  0.000401 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 111.6582 E-12 cm3/molecule-sec
          Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.150 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
          Half-Life =     0.155 Days (at 7E11 mol/cm3)
          Half-Life =      3.720 Hrs
       Fraction sorbed to airborne particulates (phi): 0.00679 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  415
          Log Koc:  2.618 
    
     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: -0.66 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.62E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.617E+006  hours   (1.091E+005 days)
        Half-Life from Model Lake : 2.855E+007  hours   (1.19E+006 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       0.006           1.42         1000       
       Water     39.1            360          1000       
       Soil      60.8            720          1000       
       Sediment  0.0717          3.24e+003    0          
         Persistence Time: 568 hr
    
    
    
    
                        

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