ChemSpider 2D Image | {[2-(1-Piperidinyl)-3-quinolinyl]methylene}malononitrile | C18H16N4

{[2-(1-Piperidinyl)-3-quinolinyl]methylene}malononitrile

  • Molecular FormulaC18H16N4
  • Average mass288.346 Da
  • Monoisotopic mass288.137512 Da
  • ChemSpider ID810928

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

{[2-(1-Piperidinyl)-3-chinolinyl]methylen}malononitril [German] [ACD/IUPAC Name]
{[2-(1-Pipéridinyl)-3-quinoléinyl]méthylène}malononitrile [French] [ACD/IUPAC Name]
{[2-(1-Piperidinyl)-3-quinolinyl]methylene}malononitrile [ACD/IUPAC Name]
2-(2-Piperidin-1-yl-quinolin-3-ylmethylene)-malononitrile
Propanedinitrile, 2-[[2-(1-piperidinyl)-3-quinolinyl]methylene]- [ACD/Index Name]
{[2-(Piperidin-1-yl)quinolin-3-yl]methylene}malononitrile
{[2-(piperidin-1-yl)quinolin-3-yl]methylidene}propanedinitrile
2-[(2-piperidin-1-ylquinolin-3-yl)methylidene]propanedinitrile
2-[(2-piperidino-3-quinolyl)methylene]malononitrile
2-{[2-(PIPERIDIN-1-YL)QUINOLIN-3-YL]METHYLIDENE}PROPANEDINITRILE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000590644 [DBID]
SMR000219114 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 506.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.6±3.0 kJ/mol
    Flash Point: 259.9±30.1 °C
    Index of Refraction: 1.671
    Molar Refractivity: 87.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.22
    ACD/LogD (pH 5.5): 3.17
    ACD/BCF (pH 5.5): 150.62
    ACD/KOC (pH 5.5): 1242.77
    ACD/LogD (pH 7.4): 3.20
    ACD/BCF (pH 7.4): 158.19
    ACD/KOC (pH 7.4): 1305.28
    Polar Surface Area: 64 Å2
    Polarizability: 34.6±0.5 10-24cm3
    Surface Tension: 65.2±3.0 dyne/cm
    Molar Volume: 233.1±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) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.33E-010  (Modified Grain method)
    Subcooled liquid VP: 7.42E-008 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):  1.242
       log Kow used: 4.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19941 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.88E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.850E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -11.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.379
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0190
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1424  (months      )
   Biowin4 (Primary Survey Model) :   3.0133  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0587
   Biowin6 (MITI Non-Linear Model):   0.0126
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3895
 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):  9.89E-006 Pa (7.42E-008 mm Hg)
  Log Koa (Koawin est  ): 16.379
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.303 
       Octanol/air (Koa) model:  5.87E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.916 
       Mackay model           :  0.96 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.8521 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.862 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.005250 E-17 cm3/molecule-sec
      Half-Life =   218.285 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.938 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.525E+005
      Log Koc:  5.402 

 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 = 2.724 (BCF = 529.7)
       log Kow used: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  2.88E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.452E+010  hours   (1.438E+009 days)
    Half-Life from Model Lake : 3.766E+011  hours   (1.569E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              53.37  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.87  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       2.19e-006       1.72         1000       
   Water     7.78            1.44e+003    1000       
   Soil      85.4            2.88e+003    1000       
   Sediment  6.84            1.3e+004     0          
     Persistence Time: 3.07e+003 hr

    Click to predict properties on the Chemicalize site


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