ChemSpider 2D Image | (1-Ethyl-6-methyl-2(1H)-quinolinylidene)malononitrile | C15H13N3

(1-Ethyl-6-methyl-2(1H)-quinolinylidene)malononitrile

  • Molecular FormulaC15H13N3
  • Average mass235.284 Da
  • Monoisotopic mass235.110947 Da
  • ChemSpider ID2374042

More details:

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

(1-Ethyl-6-methyl-2(1H)-chinolinyliden)malononitril [German] [ACD/IUPAC Name]
(1-Éthyl-6-méthyl-2(1H)-quinoléinylidène)malononitrile [French] [ACD/IUPAC Name]
(1-Ethyl-6-methyl-2(1H)-quinolinylidene)malononitrile [ACD/IUPAC Name]
(1-Ethyl-6-methylquinolin-2(1H)-ylidene)malononitrile
2-(1-ethyl-6-methyl-1,2-dihydroquinolin-2-ylidene)propanedinitrile
2-(1-Ethyl-6-methyl-1H-quinolin-2-ylidene)-malononitrile
2-(1-ETHYL-6-METHYL-2(1H)-QUINOLINYLIDENE)MALONONITRILE
2-(1-ethyl-6-methylquinolin-2-ylidene)propanedinitrile
MFCD00434877 [MDL number]
Propanedinitrile, 2-(1-ethyl-6-methyl-2(1H)-quinolinylidene)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00851267 [DBID]
ZINC03158782 [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: 380.2±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.8±3.0 kJ/mol
    Flash Point: 164.5±17.1 °C
    Index of Refraction: 1.595
    Molar Refractivity: 69.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.25
    ACD/LogD (pH 5.5): 2.88
    ACD/BCF (pH 5.5): 90.17
    ACD/KOC (pH 5.5): 873.08
    ACD/LogD (pH 7.4): 2.88
    ACD/BCF (pH 7.4): 90.17
    ACD/KOC (pH 7.4): 873.08
    Polar Surface Area: 51 Å2
    Polarizability: 27.4±0.5 10-24cm3
    Surface Tension: 51.4±3.0 dyne/cm
    Molar Volume: 203.1±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.69E-007  (Modified Grain method)
    Subcooled liquid VP: 6.68E-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):  14.32
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1749.8 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 :   2.80E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.978E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -7.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.491
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0989
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1848  (months      )
   Biowin4 (Primary Survey Model) :   3.0213  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1989
   Biowin6 (MITI Non-Linear Model):   0.0303
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0975
 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):  0.000891 Pa (6.68E-006 mm Hg)
  Log Koa (Koawin est  ): 11.491
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00337 
       Octanol/air (Koa) model:  0.076 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.108 
       Mackay model           :  0.212 
       Octanol/air (Koa) model:  0.859 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.2931 E-12 cm3/molecule-sec
      Half-Life =     0.392 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.703 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.024300 E-17 cm3/molecule-sec
      Half-Life =    47.160 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.16 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3199
      Log Koc:  3.505 

 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 = 2.035 (BCF = 108.5)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.8E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.207E+006  hours   (1.336E+005 days)
    Half-Life from Model Lake : 3.499E+007  hours   (1.458E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       0.00153         9.33         1000       
   Water     9.14            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.893           1.3e+004     0          
     Persistence Time: 2.83e+003 hr

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