ChemSpider 2D Image | 2-(2-methylimidazol-1-yl)acetonitrile | C6H7N3

2-(2-methylimidazol-1-yl)acetonitrile

  • Molecular FormulaC6H7N3
  • Average mass121.140 Da
  • Monoisotopic mass121.063995 Da
  • ChemSpider ID14316347

More details:

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

(2-Methyl-1H-imidazol-1-yl)acetonitril [German] [ACD/IUPAC Name]
(2-Methyl-1H-imidazol-1-yl)acetonitrile [ACD/IUPAC Name]
(2-Méthyl-1H-imidazol-1-yl)acétonitrile [French] [ACD/IUPAC Name]
1H-Imidazole-1-acetonitrile, 2-methyl- [ACD/Index Name]
2-(2-methyl-1H-imidazol-1-yl)acetonitrile
2-(2-methylimidazol-1-yl)acetonitrile
82949-05-1 [RN]
[82949-05-1] [RN]
1H-Imidazole-1-acetonitrile, 2-methyl- (9CI)
2-(2-methylimidazolyl)ethanenitrile

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

MFCD09932057 [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: 306.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.7±3.0 kJ/mol
Flash Point: 138.9±23.2 °C
Index of Refraction: 1.565
Molar Refractivity: 36.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.65
ACD/LogD (pH 5.5): -0.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.88
ACD/LogD (pH 7.4): -0.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 22.12
Polar Surface Area: 42 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 42.1±7.0 dyne/cm
Molar Volume: 111.8±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) =  0.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  299.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000669  (Modified Grain method)
    Subcooled liquid VP: 0.00203 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):  3.826e+004
       log Kow used: 0.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.324e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.67E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.787E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.18  (KowWin est)
  Log Kaw used:  -5.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.004
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0515
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7742  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5392  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5307
   Biowin6 (MITI Non-Linear Model):   0.5596
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2994
 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):  0.271 Pa (0.00203 mm Hg)
  Log Koa (Koawin est  ): 6.004
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E-005 
       Octanol/air (Koa) model:  2.48E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0004 
       Mackay model           :  0.000886 
       Octanol/air (Koa) model:  1.98E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.2950 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.361 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000643 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.59
      Log Koc:  1.245 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.18 (estimated)

 Volatilization from Water:
    Henry LC:  3.67E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.756E+004  hours   (731.7 days)
    Half-Life from Model Lake : 1.917E+005  hours   (7986 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.263           2.72         1000       
   Water     44.4            360          1000       
   Soil      55.2            720          1000       
   Sediment  0.0824          3.24e+003    0          
     Persistence Time: 395 hr

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