ChemSpider 2D Image | 1-Allyl-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile | C11H12N2O

1-Allyl-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

  • Molecular FormulaC11H12N2O
  • Average mass188.226 Da
  • Monoisotopic mass188.094955 Da
  • ChemSpider ID1226390

More details:

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

1-Allyl-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridincarbonitril [German] [ACD/IUPAC Name]
1-Allyl-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile [ACD/IUPAC Name]
1-Allyl-4,6-diméthyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile [French] [ACD/IUPAC Name]
3-Pyridinecarbonitrile, 1,2-dihydro-4,6-dimethyl-2-oxo-1-(2-propen-1-yl)- [ACD/Index Name]
4,6-dimethyl-2-oxo-1-(prop-2-en-1-yl)-1,2-dihydropyridine-3-carbonitrile
675830-24-7 [RN]
90%
MFCD03217148 [MDL number]

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

MLS000547017 [DBID]
SMR000180215 [DBID]
ZINC01399370 [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: 334.5±41.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.8±3.0 kJ/mol
    Flash Point: 156.1±27.6 °C
    Index of Refraction: 1.543
    Molar Refractivity: 53.8±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.51
    ACD/LogD (pH 5.5): 1.17
    ACD/BCF (pH 5.5): 4.57
    ACD/KOC (pH 5.5): 103.33
    ACD/LogD (pH 7.4): 1.17
    ACD/BCF (pH 7.4): 4.57
    ACD/KOC (pH 7.4): 103.33
    Polar Surface Area: 44 Å2
    Polarizability: 21.3±0.5 10-24cm3
    Surface Tension: 42.2±5.0 dyne/cm
    Molar Volume: 170.7±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.92E-006  (Modified Grain method)
    Subcooled liquid VP: 9.61E-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):  358.2
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37197 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.859E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -8.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.336
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1751
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6466  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7164  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4254
   Biowin6 (MITI Non-Linear Model):   0.2304
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1590
 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):  0.0128 Pa (9.61E-005 mm Hg)
  Log Koa (Koawin est  ): 10.336
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000234 
       Octanol/air (Koa) model:  0.00532 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00839 
       Mackay model           :  0.0184 
       Octanol/air (Koa) model:  0.299 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.9774 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.335 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.911125 E-17 cm3/molecule-sec
      Half-Life =     0.394 Days (at 7E11 mol/cm3)
      Half-Life =      9.448 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0134 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  227.8
      Log Koc:  2.358 

 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 = 0.996 (BCF = 9.914)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.488E+006  hours   (1.87E+005 days)
    Half-Life from Model Lake : 4.895E+007  hours   (2.04E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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       0.00161         3.13         1000       
   Water     19.8            900          1000       
   Soil      80.1            1.8e+003     1000       
   Sediment  0.0992          8.1e+003     0          
     Persistence Time: 1.51e+003 hr

    Click to predict properties on the Chemicalize site


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