ChemSpider 2D Image | 2-Amino-5-chlorobenzimidazole | C7H6ClN3

2-Amino-5-chlorobenzimidazole

  • Molecular FormulaC7H6ClN3
  • Average mass167.596 Da
  • Monoisotopic mass167.025024 Da
  • ChemSpider ID20232

More details:

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

1H-Benzimidazol-2-amine, 5-chloro- [ACD/Index Name]
2-Amino-5-chlorobenzimidazole
2-Amino-6-chlorobenzimidazole
5418-93-9 [RN]
5-Chlor-1H-benzimidazol-2-amin [German] [ACD/IUPAC Name]
5-Chloro-1H-benzimidazol-2-amine [ACD/IUPAC Name]
5-Chloro-1H-benzimidazol-2-amine [French] [ACD/IUPAC Name]
5-Chloro-1H-benzimidazol-2-ylamine
5-chloro-1H-benzo[d]imidazol-2-amine
MFCD00749332 [MDL number]
More...

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

BAS 00399707 [DBID]
CCRIS 4359 [DBID]
NSC 10545 [DBID]
NSC10545 [DBID]
ZINC00338326 [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: 402.5±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.4±3.0 kJ/mol
Flash Point: 197.3±26.5 °C
Index of Refraction: 1.777
Molar Refractivity: 45.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.88
ACD/LogD (pH 5.5): 1.01
ACD/BCF (pH 5.5): 2.06
ACD/KOC (pH 5.5): 31.87
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 15.89
ACD/KOC (pH 7.4): 245.42
Polar Surface Area: 55 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 79.6±3.0 dyne/cm
Molar Volume: 109.3±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) =  1.52
    Log Kow (Exper. database match) =  1.88
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.3E-007  (Modified Grain method)
    Subcooled liquid VP: 1.1E-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):  1565
       log Kow used: 1.88 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14001 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 :   9.60E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.877E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.88  (exp database)
  Log Kaw used:  -8.406  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.286
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2516
   Biowin2 (Non-Linear Model)     :   0.0358
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4872  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3322  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0867
   Biowin6 (MITI Non-Linear Model):   0.0324
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1303
 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):  0.00147 Pa (1.1E-005 mm Hg)
  Log Koa (Koawin est  ): 10.286
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00205 
       Octanol/air (Koa) model:  0.00474 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0688 
       Mackay model           :  0.141 
       Octanol/air (Koa) model:  0.275 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.1645 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.827 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.105 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  283.2
      Log Koc:  2.452 

 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 = 0.748 (BCF = 5.592)
       log Kow used: 1.88 (expkow database)

 Volatilization from Water:
    Henry LC:  9.6E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.895E+006  hours   (3.29E+005 days)
    Half-Life from Model Lake : 8.613E+007  hours   (3.589E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       0.00104         1.65         1000       
   Water     25.4            900          1000       
   Soil      74.5            1.8e+003     1000       
   Sediment  0.0859          8.1e+003     0          
     Persistence Time: 1.35e+003 hr

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