ChemSpider 2D Image | 2-{[(2,2-Dimethylpropanoyl)amino]methyl}-1H-3,1-benzimidazol-3-ium | C13H18N3O

2-{[(2,2-Dimethylpropanoyl)amino]methyl}-1H-3,1-benzimidazol-3-ium

  • Molecular FormulaC13H18N3O
  • Average mass232.301 Da
  • Monoisotopic mass232.144440 Da
  • ChemSpider ID3829816

  • Charge - Charge

More details:

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

1H-3,1-Benzimidazolium, 2-[[(2,2-dimethyl-1-oxopropyl)amino]methyl]- [ACD/Index Name]
2-{[(2,2-Dimethylpropanoyl)amino]methyl}-1H-3,1-benzimidazol-3-ium [ACD/IUPAC Name]
2-{[(2,2-Dimethylpropanoyl)amino]methyl}-1H-3,1-benzimidazol-3-ium [German] [ACD/IUPAC Name]
2-{[(2,2-Diméthylpropanoyl)amino]méthyl}-1H-3,1-benzimidazol-3-ium [French] [ACD/IUPAC Name]

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

Density:
Boiling Point: 507.7±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.8±3.0 kJ/mol
Flash Point: 260.8±25.4 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.57
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 8.84
ACD/KOC (pH 5.5): 147.80
ACD/LogD (pH 7.4): 1.77
ACD/BCF (pH 7.4): 13.11
ACD/KOC (pH 7.4): 219.17
Polar Surface Area: 59 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.54E-010  (Modified Grain method)
    Subcooled liquid VP: 5.54E-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):  1250
       log Kow used: 1.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3295.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.16E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.592E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.62  (KowWin est)
  Log Kaw used:  -10.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.509
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6636
   Biowin2 (Non-Linear Model)     :   0.6665
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4217  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5660  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1967
   Biowin6 (MITI Non-Linear Model):   0.0793
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6938
 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):  7.39E-006 Pa (5.54E-008 mm Hg)
  Log Koa (Koawin est  ): 12.509
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.406 
       Octanol/air (Koa) model:  0.793 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.936 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.3752 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.279 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.953 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  908.6
      Log Koc:  2.958 

 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 = 0.544 (BCF = 3.498)
       log Kow used: 1.62 (estimated)

 Volatilization from Water:
    Henry LC:  3.16E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.818E+009  hours   (1.174E+008 days)
    Half-Life from Model Lake : 3.074E+010  hours   (1.281E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       7.95e-005       2.56         1000       
   Water     30.5            900          1000       
   Soil      69.4            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.24e+003 hr

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