ChemSpider 2D Image | 4-(Dimethylamino)-2-(2-formyl-1H-pyrrol-1-yl)nicotinonitrile | C13H12N4O

4-(Dimethylamino)-2-(2-formyl-1H-pyrrol-1-yl)nicotinonitrile

  • Molecular FormulaC13H12N4O
  • Average mass240.261 Da
  • Monoisotopic mass240.101105 Da
  • ChemSpider ID1214114

More details:

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

3-Pyridinecarbonitrile, 4-(dimethylamino)-2-(2-formyl-1H-pyrrol-1-yl)- [ACD/Index Name]
4-(Dimethylamino)-2-(2-formyl-1H-pyrrol-1-yl)nicotinonitril [German] [ACD/IUPAC Name]
4-(Dimethylamino)-2-(2-formyl-1H-pyrrol-1-yl)nicotinonitrile [ACD/IUPAC Name]
4-(Diméthylamino)-2-(2-formyl-1H-pyrrol-1-yl)nicotinonitrile [French] [ACD/IUPAC Name]
303986-36-9 [RN]
4-(dimethylamino)-2-(2-formyl-1H-pyrrol-1-yl)pyridine-3-carbonitrile
MFCD01314669 [MDL number]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 481.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.6±3.0 kJ/mol
    Flash Point: 244.9±28.7 °C
    Index of Refraction: 1.612
    Molar Refractivity: 70.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.23
    ACD/LogD (pH 5.5): 1.58
    ACD/BCF (pH 5.5): 9.39
    ACD/KOC (pH 5.5): 172.98
    ACD/LogD (pH 7.4): 1.58
    ACD/BCF (pH 7.4): 9.39
    ACD/KOC (pH 7.4): 172.98
    Polar Surface Area: 62 Å2
    Polarizability: 28.0±0.5 10-24cm3
    Surface Tension: 46.9±7.0 dyne/cm
    Molar Volume: 203.5±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) =  1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.71E-007  (Modified Grain method)
    Subcooled liquid VP: 1.03E-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):  845.8
       log Kow used: 1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5993e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.761E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (KowWin est)
  Log Kaw used:  -15.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.621
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8650
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1392  (months      )
   Biowin4 (Primary Survey Model) :   3.3258  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4040
   Biowin6 (MITI Non-Linear Model):   0.1098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1114
 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):  0.00137 Pa (1.03E-005 mm Hg)
  Log Koa (Koawin est  ): 16.621
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00218 
       Octanol/air (Koa) model:  1.03E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0731 
       Mackay model           :  0.149 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.7291 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.327 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.111 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  196.7
      Log Koc:  2.294 

 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 = 0.414 (BCF = 2.593)
       log Kow used: 1.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   5.5E+013  hours   (2.292E+012 days)
    Half-Life from Model Lake :     6E+014  hours   (2.5E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       1.69e-010       2.65         1000       
   Water     35.7            1.44e+003    1000       
   Soil      64.2            2.88e+003    1000       
   Sediment  0.0892          1.3e+004     0          
     Persistence Time: 1.46e+003 hr

    Click to predict properties on the Chemicalize site


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