ChemSpider 2D Image | 5-(1H-Benzimidazol-2-yl)-2-methylaniline | C14H13N3

5-(1H-Benzimidazol-2-yl)-2-methylaniline

  • Molecular FormulaC14H13N3
  • Average mass223.273 Da
  • Monoisotopic mass223.110947 Da
  • ChemSpider ID629392

More details:

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

292644-33-8 [RN]
5-(1H-1,3-benzodiazol-2-yl)-2-methylaniline
5-(1H-Benzimidazol-2-yl)-2-methylanilin [German] [ACD/IUPAC Name]
5-(1H-Benzimidazol-2-yl)-2-methylaniline [ACD/IUPAC Name]
5-(1H-Benzimidazol-2-yl)-2-méthylaniline [French] [ACD/IUPAC Name]
5-(1H-benzo[d]imidazol-2-yl)-2-methylaniline
Benzenamine, 5-(1H-benzimidazol-2-yl)-2-methyl- [ACD/Index Name]
[5-(1H-benzimidazol-2-yl)-2-methylphenyl]amine
[5-(1H-benzimidazol-2-yl)-2-methyl-phenyl]amine
1-Boc-4-(3-Aminobenzyl)piperazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02723672 [DBID]
MFCD00852063 [DBID]
MLS000525806 [DBID]
SMR000116280 [DBID]
ZINC00122934 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 478.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.2±3.0 kJ/mol
    Flash Point: 274.4±18.7 °C
    Index of Refraction: 1.715
    Molar Refractivity: 70.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.73
    ACD/LogD (pH 5.5): 2.34
    ACD/BCF (pH 5.5): 29.83
    ACD/KOC (pH 5.5): 323.73
    ACD/LogD (pH 7.4): 2.64
    ACD/BCF (pH 7.4): 59.59
    ACD/KOC (pH 7.4): 646.69
    Polar Surface Area: 55 Å2
    Polarizability: 27.9±0.5 10-24cm3
    Surface Tension: 61.8±3.0 dyne/cm
    Molar Volume: 178.9±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.44E-010  (Modified Grain method)
    Subcooled liquid VP: 6.17E-008 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):  188.1
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  103.25 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 :   1.10E-011  atm-m3/mole
   Group Method:   2.87E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.318E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -9.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.977
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4622
   Biowin2 (Non-Linear Model)     :   0.1837
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4960  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3487  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0108
   Biowin6 (MITI Non-Linear Model):   0.0180
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4815
 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):  8.23E-006 Pa (6.17E-008 mm Hg)
  Log Koa (Koawin est  ): 11.977
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.365 
       Octanol/air (Koa) model:  0.233 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.929 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  0.949 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 262.6767 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.318 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1825
      Log Koc:  3.261 

 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 = 1.324 (BCF = 21.1)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.953E+007  hours   (3.314E+006 days)
    Half-Life from Model Lake : 8.676E+008  hours   (3.615E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       0.00172         0.977        1000       
   Water     15.2            900          1000       
   Soil      84.7            1.8e+003     1000       
   Sediment  0.159           8.1e+003     0          
     Persistence Time: 1.65e+003 hr

    Click to predict properties on the Chemicalize site


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