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Search term: C11H9N3 (Found by synonym)
ChemSpider 2D Image | [2-(1-Methyl-4(1H)-pyridinylidene)ethylidene]malononitrile | C11H9N3

[2-(1-Methyl-4(1H)-pyridinylidene)ethylidene]malononitrile

  • Molecular FormulaC11H9N3
  • Average mass183.209 Da
  • Monoisotopic mass183.079651 Da
  • ChemSpider ID795674

More details:

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

[2-(1-Methyl-4(1H)-pyridinyliden)ethyliden]malononitril [German] [ACD/IUPAC Name]
[2-(1-Methyl-4(1H)-pyridinylidene)ethylidene]malononitrile [ACD/IUPAC Name]
[2-(1-Méthyl-4(1H)-pyridinylidène)éthylidène]malononitrile [French] [ACD/IUPAC Name]
[2-(1-Methylpyridin-4(1H)-ylidene)ethylidene]malononitrile
Propanedinitrile, 2-[2-(1-methyl-4(1H)-pyridinylidene)ethylidene]- [ACD/Index Name]
[2-(1-methylpyridin-4(1H)-ylidene)ethylidene]propanedinitrile
2-[2-(1-methylpyridin-4-ylidene)ethylidene]propanedinitrile
99972-99-3 [RN]
c11h9n3
MFCD01552000

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

ZINC00493839 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 279.9±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.9±3.0 kJ/mol
    Flash Point: 113.3±16.6 °C
    Index of Refraction: 1.650
    Molar Refractivity: 55.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -1.09
    ACD/LogD (pH 5.5): 0.24
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 31.78
    ACD/LogD (pH 7.4): 0.25
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 32.70
    Polar Surface Area: 51 Å2
    Polarizability: 21.8±0.5 10-24cm3
    Surface Tension: 65.2±3.0 dyne/cm
    Molar Volume: 151.0±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) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000131 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):  419.5
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.0976e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.44E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.109E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -7.741  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.891
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0691
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3747  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1650  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2631
   Biowin6 (MITI Non-Linear Model):   0.0500
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7595
 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):  0.0175 Pa (0.000131 mm Hg)
  Log Koa (Koawin est  ): 9.891
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000172 
       Octanol/air (Koa) model:  0.00191 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00617 
       Mackay model           :  0.0136 
       Octanol/air (Koa) model:  0.133 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 167.9300 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.764 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985438 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.910 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1323
      Log Koc:  3.122 

 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 = 0.957 (BCF = 9.05)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  4.44E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.785E+006  hours   (7.437E+004 days)
    Half-Life from Model Lake : 1.947E+007  hours   (8.113E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.41  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.31  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       0.00388         1.45         1000       
   Water     20.8            900          1000       
   Soil      79.1            1.8e+003     1000       
   Sediment  0.0974          8.1e+003     0          
     Persistence Time: 1.44e+003 hr

    Click to predict properties on the Chemicalize site


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