ChemSpider 2D Image | 2,5-Dimethyl-1H-pyrrole-3-carbonitrile | C7H8N2

2,5-Dimethyl-1H-pyrrole-3-carbonitrile

  • Molecular FormulaC7H8N2
  • Average mass120.152 Da
  • Monoisotopic mass120.068748 Da
  • ChemSpider ID9063151

More details:

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

1H-Pyrrole-3-carbonitrile, 2,5-dimethyl- [ACD/Index Name]
2,5-Dimethyl-1H-pyrrol-3-carbonitril [German] [ACD/IUPAC Name]
2,5-Dimethyl-1H-pyrrole-3-carbonitrile [ACD/IUPAC Name]
2,5-Diméthyl-1H-pyrrole-3-carbonitrile [French] [ACD/IUPAC Name]
26187-29-1 [RN]
[26187-29-1] [RN]
1H-Pyrrole-3-carbonitrile, 2,5-dimethyl- (9CI)
1H-Pyrrole-3-carbonitrile,2,5-dimethyl-
1H-Pyrrole-3-carbonitrile,2,5-dimethyl-(9CI)
2,5-Dimethyl-pyrrole-3-carbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 273.6±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.2±3.0 kJ/mol
    Flash Point: 103.1±11.1 °C
    Index of Refraction: 1.530
    Molar Refractivity: 34.5±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.11
    ACD/LogD (pH 5.5): 1.76
    ACD/BCF (pH 5.5): 12.85
    ACD/KOC (pH 5.5): 216.42
    ACD/LogD (pH 7.4): 1.76
    ACD/BCF (pH 7.4): 12.85
    ACD/KOC (pH 7.4): 216.42
    Polar Surface Area: 40 Å2
    Polarizability: 13.7±0.5 10-24cm3
    Surface Tension: 46.0±5.0 dyne/cm
    Molar Volume: 111.7±5.0 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) =  1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  248.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0168  (Modified Grain method)
    Subcooled liquid VP: 0.0285 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):  2739
       log Kow used: 1.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  854.53 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-007  atm-m3/mole
   Group Method:   1.23E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.698E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.52  (KowWin est)
  Log Kaw used:  -5.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.879
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1067
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7016  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4721  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5175
   Biowin6 (MITI Non-Linear Model):   0.5064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0029
 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):  3.8 Pa (0.0285 mm Hg)
  Log Koa (Koawin est  ): 6.879
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.89E-007 
       Octanol/air (Koa) model:  1.86E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.85E-005 
       Mackay model           :  6.32E-005 
       Octanol/air (Koa) model:  0.000149 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.3520 E-12 cm3/molecule-sec
      Half-Life =     0.231 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.769 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 4.58E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  142.5
      Log Koc:  2.154 

 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 = 0.471 (BCF = 2.956)
       log Kow used: 1.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       5219  hours   (217.5 days)
    Half-Life from Model Lake : 5.703E+004  hours   (2376 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.308           5.54         1000       
   Water     39.3            900          1000       
   Soil      60.3            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 743 hr

    Click to predict properties on the Chemicalize site


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