ChemSpider 2D Image | 2-Amino-5,6-dimethylbenzimidazole | C9H11N3

2-Amino-5,6-dimethylbenzimidazole

  • Molecular FormulaC9H11N3
  • Average mass161.204 Da
  • Monoisotopic mass161.095291 Da
  • ChemSpider ID84071

More details:

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

1H-Benzimidazol-2-amine, 5,6-dimethyl- [ACD/Index Name]
249-430-2 [EINECS]
29096-75-1 [RN]
2-Amino-5,6-dimethylbenzimidazole
5,6-Dimethyl-1~{h}-Benzimidazol-2-Amine
5,6-Dimethyl-1H-benzimidazol-2-amin [German] [ACD/IUPAC Name]
5,6-Dimethyl-1H-benzimidazol-2-amine [ACD/IUPAC Name]
5,6-Diméthyl-1H-benzimidazol-2-amine [French] [ACD/IUPAC Name]
(2S,4S)-2-Methyltetrahydro-2H-pyran-4-ol [ACD/IUPAC Name]
[29096-75-1] [RN]
More...

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

MFCD00005597 [DBID]
A51203_ALDRICH [DBID]
AI3-52807 [DBID]
CCRIS 4693 [DBID]
NSC208659 [DBID]
ZINC00154788 [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: 389.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.9±3.0 kJ/mol
Flash Point: 217.7±15.9 °C
Index of Refraction: 1.705
Molar Refractivity: 50.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.70
ACD/LogD (pH 5.5): -0.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.89
ACD/LogD (pH 7.4): 1.21
ACD/BCF (pH 7.4): 3.79
ACD/KOC (pH 7.4): 67.34
Polar Surface Area: 55 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 63.0±3.0 dyne/cm
Molar Volume: 129.9±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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.51E-007  (Modified Grain method)
    Subcooled liquid VP: 8.58E-006 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):  1399
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5894.5 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 :   1.58E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.838E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -8.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.160
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5464
   Biowin2 (Non-Linear Model)     :   0.4917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5583  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3697  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1742
   Biowin6 (MITI Non-Linear Model):   0.0759
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3761
 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):  0.00114 Pa (8.58E-006 mm Hg)
  Log Koa (Koawin est  ): 10.160
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00262 
       Octanol/air (Koa) model:  0.00355 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0865 
       Mackay model           :  0.173 
       Octanol/air (Koa) model:  0.221 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.2720 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.13 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  468.3
      Log Koc:  2.671 

 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 = 0.818 (BCF = 6.581)
       log Kow used: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.705E+006  hours   (1.96E+005 days)
    Half-Life from Model Lake : 5.133E+007  hours   (2.139E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       0.00167         1.28         1000       
   Water     23.8            900          1000       
   Soil      76.2            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 1.38e+003 hr

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