ChemSpider 2D Image | {[7-Methyl-2-(1-piperidinyl)-3-quinolinyl]methylene}malononitrile | C19H18N4

{[7-Methyl-2-(1-piperidinyl)-3-quinolinyl]methylene}malononitrile

  • Molecular FormulaC19H18N4
  • Average mass302.373 Da
  • Monoisotopic mass302.153137 Da
  • ChemSpider ID917613

More details:

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

{[7-Methyl-2-(1-piperidinyl)-3-chinolinyl]methylen}malononitril [German] [ACD/IUPAC Name]
{[7-Méthyl-2-(1-pipéridinyl)-3-quinoléinyl]méthylène}malononitrile [French] [ACD/IUPAC Name]
{[7-Methyl-2-(1-piperidinyl)-3-quinolinyl]methylene}malononitrile [ACD/IUPAC Name]
2-(7-Methyl-2-piperidin-1-yl-quinolin-3-ylmethylene)-malononitrile
Propanedinitrile, 2-[[7-methyl-2-(1-piperidinyl)-3-quinolinyl]methylene]- [ACD/Index Name]
2-[(7-methyl-2-piperidino-3-quinolyl)methylene]malononitrile
2-{[7-METHYL-2-(PIPERIDIN-1-YL)QUINOLIN-3-YL]METHYLIDENE}PROPANEDINITRILE

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

BAS 04912675 [DBID]
MLS000549748 [DBID]
SMR000178229 [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: 517.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.0±3.0 kJ/mol
Flash Point: 267.0±30.1 °C
Index of Refraction: 1.660
Molar Refractivity: 92.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 333.31
ACD/KOC (pH 5.5): 2135.67
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 384.66
ACD/KOC (pH 7.4): 2464.66
Polar Surface Area: 64 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 62.3±3.0 dyne/cm
Molar Volume: 249.4±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) =  4.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.11E-010  (Modified Grain method)
    Subcooled liquid VP: 3.79E-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):  0.351
       log Kow used: 4.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6237.7 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 :   3.17E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.659E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.99  (KowWin est)
  Log Kaw used:  -11.887  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.877
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0670
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0365  (months      )
   Biowin4 (Primary Survey Model) :   2.9245  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0502
   Biowin6 (MITI Non-Linear Model):   0.0102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6659
 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):  5.05E-006 Pa (3.79E-008 mm Hg)
  Log Koa (Koawin est  ): 16.877
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.594 
       Octanol/air (Koa) model:  1.85E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.955 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 227.9678 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.563 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): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.09E+005
      Log Koc:  5.612 

 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 = 3.145 (BCF = 1398)
       log Kow used: 4.99 (estimated)

 Volatilization from Water:
    Henry LC:  3.17E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.212E+010  hours   (1.338E+009 days)
    Half-Life from Model Lake : 3.504E+011  hours   (1.46E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              77.38  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    76.71  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       4.14e-006       1.13         1000       
   Water     6.19            1.44e+003    1000       
   Soil      75.3            2.88e+003    1000       
   Sediment  18.5            1.3e+004     0          
     Persistence Time: 3.49e+003 hr

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