ChemSpider 2D Image | 5-(1H-Benzimidazol-2-yl)-1,3-benzenediamine | C13H12N4

5-(1H-Benzimidazol-2-yl)-1,3-benzenediamine

  • Molecular FormulaC13H12N4
  • Average mass224.261 Da
  • Monoisotopic mass224.106201 Da
  • ChemSpider ID567524

More details:

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

1,3-Benzenediamine, 5-(1H-benzimidazol-2-yl)- [ACD/Index Name]
16752-90-2 [RN]
5-(1H-1,3-benzodiazol-2-yl)benzene-1,3-diamine
5-(1H-Benzimidazol-2-yl)-1,3-benzenediamine [ACD/IUPAC Name]
5-(1H-Benzimidazol-2-yl)-1,3-benzènediamine [French] [ACD/IUPAC Name]
5-(1H-Benzimidazol-2-yl)-1,3-benzoldiamin [German] [ACD/IUPAC Name]
5-(1H-Benzimidazol-2-yl)benzene-1,3-diamine
[3-amino-5-(1H-benzimidazol-2-yl)phenyl]amine
2-(3,5-diaminophenyl)benzimidazole
5-(1 H -Benzoimidazol-2-yl)-benzene-1,3-diamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-034/32857038 [DBID]
BAS 00398710 [DBID]
MLS000029163 [DBID]
SMR000008815 [DBID]
ZINC00244916 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 572.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.8±3.0 kJ/mol
Flash Point: 334.9±20.1 °C
Index of Refraction: 1.787
Molar Refractivity: 69.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 5
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 1.34
ACD/LogD (pH 5.5): 0.86
ACD/BCF (pH 5.5): 2.30
ACD/KOC (pH 5.5): 53.39
ACD/LogD (pH 7.4): 1.11
ACD/BCF (pH 7.4): 4.12
ACD/KOC (pH 7.4): 95.54
Polar Surface Area: 81 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 77.8±3.0 dyne/cm
Molar Volume: 164.9±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) =  0.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.25E-011  (Modified Grain method)
    Subcooled liquid VP: 1.01E-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):  9755
       log Kow used: 0.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  654.81 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-meta)
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.52E-015  atm-m3/mole
   Group Method:   1.09E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.496E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.61  (KowWin est)
  Log Kaw used:  -12.842  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.452
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1733
   Biowin2 (Non-Linear Model)     :   0.0182
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4337  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3074  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2129
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3876
 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):  1.35E-006 Pa (1.01E-008 mm Hg)
  Log Koa (Koawin est  ): 13.452
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23 
       Octanol/air (Koa) model:  6.95 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 262.5407 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.333 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1788
      Log Koc:  3.252 

 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: 0.61 (estimated)

 Volatilization from Water:
    Henry LC:  3.52E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.491E+011  hours   (1.038E+010 days)
    Half-Life from Model Lake : 2.717E+012  hours   (1.132E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       6.09e-006       0.978        1000       
   Water     43.8            900          1000       
   Soil      56.1            1.8e+003     1000       
   Sediment  0.0875          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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