ChemSpider 2D Image | Pyrrole-2-acetonitrile | C6H6N2

Pyrrole-2-acetonitrile

  • Molecular FormulaC6H6N2
  • Average mass106.125 Da
  • Monoisotopic mass106.053101 Da
  • ChemSpider ID13410102

More details:

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

1H-Pyrrol-2-ylacetonitril [German] [ACD/IUPAC Name]
1H-Pyrrol-2-ylacetonitrile [ACD/IUPAC Name]
1H-Pyrrol-2-ylacétonitrile [French] [ACD/IUPAC Name]
1H-Pyrrole-2-acetonitrile [ACD/Index Name]
50551-29-6 [RN]
Pyrrole-2-acetonitrile
(1H-Pyrrol-2-yl)acetonitrile
(1H-PYRROL-2-YL)-ACETONITRILE
[50551-29-6] [RN]
2-(1H-pyrrol-2-yl)acetonitrile
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 263.4±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 50.1±3.0 kJ/mol
    Flash Point: 100.5±5.6 °C
    Index of Refraction: 1.555
    Molar Refractivity: 30.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.02
    ACD/LogD (pH 5.5): 0.74
    ACD/BCF (pH 5.5): 2.14
    ACD/KOC (pH 5.5): 60.06
    ACD/LogD (pH 7.4): 0.74
    ACD/BCF (pH 7.4): 2.14
    ACD/KOC (pH 7.4): 60.06
    Polar Surface Area: 40 Å2
    Polarizability: 12.0±0.5 10-24cm3
    Surface Tension: 51.6±3.0 dyne/cm
    Molar Volume: 94.0±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) =  0.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  248.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0208  (Modified Grain method)
    Subcooled liquid VP: 0.029 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):  2.521e+004
       log Kow used: 0.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33368 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.15E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.152E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.45  (KowWin est)
  Log Kaw used:  -6.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.220
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0040
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8823  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6294  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4370
   Biowin6 (MITI Non-Linear Model):   0.4829
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5425
 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):  3.87 Pa (0.029 mm Hg)
  Log Koa (Koawin est  ): 7.220
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.76E-007 
       Octanol/air (Koa) model:  4.07E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.8E-005 
       Mackay model           :  6.21E-005 
       Octanol/air (Koa) model:  0.000326 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.8353 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.201 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 4.5E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  98.14
      Log Koc:  1.992 

 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: 0.45 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.453E+005  hours   (6056 days)
    Half-Life from Model Lake : 1.586E+006  hours   (6.607E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.074           2.4          1000       
   Water     39.5            360          1000       
   Soil      60.3            720          1000       
   Sediment  0.0743          3.24e+003    0          
     Persistence Time: 511 hr

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