ChemSpider 2D Image | 1,2-DIMETHYL-1,3-BENZODIAZOLE-5-CARBONITRILE | C10H9N3

1,2-DIMETHYL-1,3-BENZODIAZOLE-5-CARBONITRILE

  • Molecular FormulaC10H9N3
  • Average mass171.199 Da
  • Monoisotopic mass171.079651 Da
  • ChemSpider ID14997976

More details:

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

1,2-DIMETHYL-1,3-BENZODIAZOLE-5-CARBONITRILE
1,2-dimethyl-1H-1,3-benzodiazole-5-carbonitrile
1,2-Dimethyl-1H-benzimidazol-5-carbonitril [German] [ACD/IUPAC Name]
1,2-Dimethyl-1H-benzimidazole-5-carbonitrile [ACD/IUPAC Name]
1,2-Diméthyl-1H-benzimidazole-5-carbonitrile [French] [ACD/IUPAC Name]
1H-Benzimidazole-5-carbonitrile, 1,2-dimethyl- [ACD/Index Name]
80073-14-9 [RN]
[80073-14-9] [RN]
1,2-Dimethyl-1H-benzo[d]imidazol-5-carbonitrile
1,2-dimethyl-1H-benzo[d]imidazole-5-carbonitrile
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 375.8±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.3±3.0 kJ/mol
Flash Point: 181.1±20.4 °C
Index of Refraction: 1.627
Molar Refractivity: 52.1±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.42
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 9.30
ACD/KOC (pH 5.5): 159.25
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 12.10
ACD/KOC (pH 7.4): 207.09
Polar Surface Area: 42 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 43.2±7.0 dyne/cm
Molar Volume: 147.0±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) =  1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.89E-006  (Modified Grain method)
    Subcooled liquid VP: 6.05E-005 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):  823.9
       log Kow used: 1.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  251.37 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.34E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.610E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.88  (KowWin est)
  Log Kaw used:  -5.467  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.347
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0277
   Biowin2 (Non-Linear Model)     :   0.9970
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6636  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4670  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3410
   Biowin6 (MITI Non-Linear Model):   0.1831
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0984
 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):  0.00807 Pa (6.05E-005 mm Hg)
  Log Koa (Koawin est  ): 7.347
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000372 
       Octanol/air (Koa) model:  5.46E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0133 
       Mackay model           :  0.0289 
       Octanol/air (Koa) model:  0.000436 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.0629 E-12 cm3/molecule-sec
      Half-Life =     1.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.755 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0211 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  175.1
      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 = 0.745 (BCF = 5.555)
       log Kow used: 1.88 (estimated)

 Volatilization from Water:
    Henry LC:  8.34E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9187  hours   (382.8 days)
    Half-Life from Model Lake : 1.003E+005  hours   (4180 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       0.501           25.5         1000       
   Water     28.7            900          1000       
   Soil      70.7            1.8e+003     1000       
   Sediment  0.0972          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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