ChemSpider 2D Image | 1-Methyl-2-formylbenzimidazole | C9H8N2O

1-Methyl-2-formylbenzimidazole

  • Molecular FormulaC9H8N2O
  • Average mass160.173 Da
  • Monoisotopic mass160.063660 Da
  • ChemSpider ID666291

More details:

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

1H-Benzimidazole-2-carboxaldehyde, 1-methyl- [ACD/Index Name]
1-Methyl-1H-benzimidazol-2-carbaldehyd [German] [ACD/IUPAC Name]
1-Methyl-1H-benzimidazole-2-carbaldehyde [ACD/IUPAC Name]
1-Méthyl-1H-benzimidazole-2-carbaldéhyde [French] [ACD/IUPAC Name]
1-Methyl-1H-benzoimidazole-2-carbaldehyde
1-Methyl-2-formylbenzimidazole
3012-80-4 [RN]
[3012-80-4] [RN]
1H-Benzimidazole-2-carboxaldehyde, 1-methyl- (9CI)
1-methyl-1,3-benzodiazole-2-carbaldehyde
More...

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

MFCD00142655 [DBID]
CCRIS 4693 [DBID]
ZINC00233872 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar B25601
      36/37/38 Alfa Aesar B25601
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B25601
      H315-H319-H335 Alfa Aesar B25601
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B25601
      Warning Alfa Aesar B25601
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B25601

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

Density: 1.2±0.1 g/cm3
Boiling Point: 332.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.5±3.0 kJ/mol
Flash Point: 155.0±23.2 °C
Index of Refraction: 1.622
Molar Refractivity: 46.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.44
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 6.81
ACD/KOC (pH 5.5): 136.82
ACD/LogD (pH 7.4): 1.41
ACD/BCF (pH 7.4): 6.90
ACD/KOC (pH 7.4): 138.67
Polar Surface Area: 35 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 45.9±7.0 dyne/cm
Molar Volume: 132.3±7.0 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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000157 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):  3583
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7524.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.247E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -6.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.598
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9559
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8675  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8133  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6803
   Biowin6 (MITI Non-Linear Model):   0.7586
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4974
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0209 Pa (0.000157 mm Hg)
  Log Koa (Koawin est  ): 7.598
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000143 
       Octanol/air (Koa) model:  9.73E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00515 
       Mackay model           :  0.0113 
       Octanol/air (Koa) model:  0.000778 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.2741 E-12 cm3/molecule-sec
      Half-Life =     0.303 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00824 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.99
      Log Koc:  1.556 

 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 = 0.454 (BCF = 2.846)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   3.8E+004  hours   (1583 days)
    Half-Life from Model Lake : 4.147E+005  hours   (1.728E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.275           7.28         1000       
   Water     32.1            360          1000       
   Soil      67.6            720          1000       
   Sediment  0.0762          3.24e+003    0          
     Persistence Time: 533 hr

Click to predict properties on the Chemicalize site


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