ChemSpider 2D Image | dimethylbenzimidazole | C9H10N2

dimethylbenzimidazole

  • Molecular FormulaC9H10N2
  • Average mass146.189 Da
  • Monoisotopic mass146.084396 Da
  • ChemSpider ID276550

More details:

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

1,2-Dimethyl-1H-benzimidazol [German] [ACD/IUPAC Name]
1,2-Dimethyl-1H-benzimidazole [ACD/IUPAC Name]
1,2-Diméthyl-1H-benzimidazole [French] [ACD/IUPAC Name]
1,2-dimethyl-1H-benzo[d]imidazole
1,2-Dimethylbenzimidazole
1H-Benzimidazole, 1,2-dimethyl- [ACD/Index Name]
2876-08-6 [RN]
dimethylbenzimidazole
[2876-08-6] [RN]
08/06/2876
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

06.08.2876 [DBID]
EU-0042417 [DBID]
NSC222974 [DBID]
ZINC01473034 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 290.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.8±3.0 kJ/mol
Flash Point: 129.2±18.7 °C
Index of Refraction: 1.595
Molar Refractivity: 45.6±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.99
ACD/LogD (pH 5.5): 1.43
ACD/BCF (pH 5.5): 5.30
ACD/KOC (pH 5.5): 79.60
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 18.64
ACD/KOC (pH 7.4): 279.84
Polar Surface Area: 18 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 37.2±7.0 dyne/cm
Molar Volume: 134.0±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000226  (Modified Grain method)
    Subcooled liquid VP: 0.000883 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):  808.2
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  726.58 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.63E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.379E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -3.452  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.782
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7326
   Biowin2 (Non-Linear Model)     :   0.8190
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8013  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5683  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3520
   Biowin6 (MITI Non-Linear Model):   0.2916
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0030
 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):  0.118 Pa (0.000883 mm Hg)
  Log Koa (Koawin est  ): 5.782
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.55E-005 
       Octanol/air (Koa) model:  1.49E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00092 
       Mackay model           :  0.00203 
       Octanol/air (Koa) model:  1.19E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.2535 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.362 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00148 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  295.2
      Log Koc:  2.470 

 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 = 1.093 (BCF = 12.4)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  8.63E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      83.26  hours   (3.469 days)
    Half-Life from Model Lake :       1010  hours   (42.07 days)

 Removal In Wastewater Treatment:
    Total removal:               3.16  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.59  percent
    Total to Air:                0.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.313           2.72         1000       
   Water     28.5            360          1000       
   Soil      71.1            720          1000       
   Sediment  0.153           3.24e+003    0          
     Persistence Time: 426 hr

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