ChemSpider 2D Image | DD9275000 | C8H8N2

DD9275000

  • Molecular FormulaC8H8N2
  • Average mass132.163 Da
  • Monoisotopic mass132.068741 Da
  • ChemSpider ID11484

More details:






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

1H-Benzimidazole, 5-methyl- [ACD/Index Name]
210-401-4 [EINECS]
5-Methyl-1H-benzimidazol [German] [ACD/IUPAC Name]
5-Methyl-1H-benzimidazole [ACD/IUPAC Name]
5-Méthyl-1H-benzimidazole [French] [ACD/IUPAC Name]
5-methylbenzimidazole
614-97-1 [RN]
DD9275000
MFCD00010740 [MDL number]
(2R,4R)-1-tert-butoxycarbonyl-4-hydroxy-piperidine-2-carboxylate
More...

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

305235_ALDRICH [DBID]
CCRIS 4693 [DBID]
CHEBI:33069 [DBID]
NSC 3826 [DBID]
NSC3826 [DBID]
ZINC00409343 [DBID]
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      112 °C TCI M1321
      112-117 °C Alfa Aesar
      112 °C Jean-Claude Bradley Open Melting Point Dataset 16562
      115.5 °C Jean-Claude Bradley Open Melting Point Dataset 19229
      115 °C Jean-Claude Bradley Open Melting Point Dataset 5980
      112-117 °C Alfa Aesar A15957
      114-117 °C Parchem – fine & specialty chemicals 29913
      114-117 °C Sigma-Aldrich ALDRICH-305235
      114-117 °C Oakwood 245617
    • Experimental Boiling Point:

      169-172 deg C / 1 mm (436.4754-441.1298 °C / 760 mmHg) Alfa Aesar
      169-172 °C / 1 mm (436.4754-441.1298 °C / 760 mmHg) Alfa Aesar A15957
      169-172 °C / 1 mmHg Parchem – fine & specialty chemicals 29913
      169-172 °C / 1 mmHg (Literature) Chemenu CM157955
      169-172 °C / 1 mmHg (436.4754-441.1298 °C / 760 mmHg) Sigma-Aldrich ALDRICH-305235
      169-172 °C / 1 mm (436.4754-441.1298 °C / 760 mmHg) Oakwood 245617
    • Experimental LogP:

      1.623 Life Chemicals F2163-0011
      1.153 LabNetwork (old) LN01262900
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-14172]
    • Safety:

      20/21/22 Novochemy [NC-14172]
      20/21/36/37/39 Novochemy [NC-14172]
      26-37 Alfa Aesar A15957
      36/37/38 Alfa Aesar A15957
      GHS07; GHS09 Novochemy [NC-14172]
      H315-H319-H335 Alfa Aesar A15957
      H332; H403 Novochemy [NC-14172]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-14172]
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A15957
      R52/53 Novochemy [NC-14172]
      Warning Alfa Aesar A15957
      Warning Novochemy [NC-14172]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A15957
      Xi Abblis Chemicals AB1008119
    • Chemical Class:

      A member of the class of imidazoles that is 1<element>H</element>-benzimidazole in which the hydrogen at position 5 is substituted by a methyl group. ChEBI CHEBI:40205
  • Gas Chromatography

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 386.6±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.1±3.0 kJ/mol
Flash Point: 204.0±5.7 °C
Index of Refraction: 1.667
Molar Refractivity: 41.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): 1.37
ACD/BCF (pH 5.5): 4.97
ACD/KOC (pH 5.5): 79.63
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 14.94
ACD/KOC (pH 7.4): 239.32
Polar Surface Area: 29 Å2
Polarizability: 16.4±0.5 10-24cm3
Surface Tension: 54.4±3.0 dyne/cm
Molar Volume: 111.4±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26E-005  (Modified Grain method)
    MP  (exp database):  114-117 deg C
    BP  (exp database):  169-172 @ 1 mm Hg deg C
    Subcooled liquid VP: 0.000171 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):  2711
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1376.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.05E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.450E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -4.781  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.561
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7393
   Biowin2 (Non-Linear Model)     :   0.8467
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8323  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5885  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3933
   Biowin6 (MITI Non-Linear Model):   0.3771
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0826
 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):  0.0228 Pa (0.000171 mm Hg)
  Log Koa (Koawin est  ): 6.561
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000132 
       Octanol/air (Koa) model:  8.93E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00473 
       Mackay model           :  0.0104 
       Octanol/air (Koa) model:  7.15E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.1175 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.364 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00757 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  174.9
      Log Koc:  2.243 

 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 = 0.672 (BCF = 4.7)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  4.05E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1663  hours   (69.3 days)
    Half-Life from Model Lake : 1.824E+004  hours   (760 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.316           2.73         1000       
   Water     34.5            360          1000       
   Soil      65.1            720          1000       
   Sediment  0.0987          3.24e+003    0          
     Persistence Time: 405 hr




                    

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