ChemSpider 2D Image | 2-[(1-Methyl-1H-quinolin-4-ylideneamino)-methylene]-malononitrile | C14H10N4

2-[(1-Methyl-1H-quinolin-4-ylideneamino)-methylene]-malononitrile

  • Molecular FormulaC14H10N4
  • Average mass234.256 Da
  • Monoisotopic mass234.090546 Da
  • ChemSpider ID690710

  • Double-bond stereo - Double-bond stereo

More details:

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

{[(E)-(1-Methyl-4(1H)-chinolinyliden)amino]methylen}malononitril [German] [ACD/IUPAC Name]
{[(E)-(1-Méthyl-4(1H)-quinoléinylidène)amino]méthylène}malononitrile [French] [ACD/IUPAC Name]
{[(E)-(1-Methyl-4(1H)-quinolinylidene)amino]methylene}malononitrile [ACD/IUPAC Name]
2-[(1-Methyl-1H-quinolin-4-ylideneamino)-methylene]-malononitrile
Propanedinitrile, 2-[[[(4E)-1-methyl-4(1H)-quinolinylidene]amino]methylene]- [ACD/Index Name]
(E)-2-(((1-methylquinolin-4(1H)-ylidene)amino)methylene)malononitrile
2-({[(4E)-1-methyl-1,4-dihydroquinolin-4-ylidene]amino}methylidene)propanedinitrile
2-({[(4E)-1-METHYLQUINOLIN-4-YLIDENE]AMINO}METHYLIDENE)PROPANEDINITRILE
2-[[(1-methyl-4-quinolylidene)amino]methylene]malononitrile
2-{[(1-methyl-1,4-dihydroquinolin-4-ylidene)amino]methylidene}propanedinitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00758820 [DBID]
ZINC00289885 [DBID]
ZINC04798264 [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: 349.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.4±3.0 kJ/mol
Flash Point: 165.1±27.9 °C
Index of Refraction: 1.611
Molar Refractivity: 72.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.50
ACD/LogD (pH 5.5): 2.17
ACD/BCF (pH 5.5): 26.25
ACD/KOC (pH 5.5): 360.91
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 26.25
ACD/KOC (pH 7.4): 360.93
Polar Surface Area: 63 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 46.4±7.0 dyne/cm
Molar Volume: 209.2±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-007  (Modified Grain method)
    Subcooled liquid VP: 4.99E-006 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):  16.55
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1785.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.94E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.824E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -8.695  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.185
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0448
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2619  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.0914  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1255
   Biowin6 (MITI Non-Linear Model):   0.0176
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9206
 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):  0.000665 Pa (4.99E-006 mm Hg)
  Log Koa (Koawin est  ): 12.185
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00451 
       Octanol/air (Koa) model:  0.376 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.14 
       Mackay model           :  0.265 
       Octanol/air (Koa) model:  0.968 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.3353 E-12 cm3/molecule-sec
      Half-Life =     0.208 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.500 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175437 E-17 cm3/molecule-sec
      Half-Life =     6.532 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.203 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3406
      Log Koc:  3.532 

 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 = 1.984 (BCF = 96.33)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  4.94E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.814E+007  hours   (7.558E+005 days)
    Half-Life from Model Lake : 1.979E+008  hours   (8.245E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       0.000437        4.85         1000       
   Water     11.6            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.823           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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