ChemSpider 2D Image | (2E,4E)-2-Cyano-4-(1-nonyl-4(1H)-quinolinylidene)-N-phenyl-2-butenamide | C29H33N3O

(2E,4E)-2-Cyano-4-(1-nonyl-4(1H)-quinolinylidene)-N-phenyl-2-butenamide

  • Molecular FormulaC29H33N3O
  • Average mass439.592 Da
  • Monoisotopic mass439.262360 Da
  • ChemSpider ID1371986

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,4E)-2-Cyan-4-(1-nonyl-4(1H)-chinolinyliden)-N-phenyl-2-butenamid [German] [ACD/IUPAC Name]
(2E,4E)-2-Cyano-4-(1-nonyl-4(1H)-quinoléinylidène)-N-phényl-2-buténamide [French] [ACD/IUPAC Name]
(2E,4E)-2-Cyano-4-(1-nonyl-4(1H)-quinolinylidene)-N-phenyl-2-butenamide [ACD/IUPAC Name]
2-Butenamide, 2-cyano-4-(1-nonyl-4(1H)-quinolinylidene)-N-phenyl-, (2E,4E)- [ACD/Index Name]
(E,4E)-2-cyano-4-(1-nonylquinolin-4-ylidene)-N-phenylbut-2-enamide
342385-32-4 [RN]
TUIFRAFUOSAGSZ-SIHVKLMXSA-N

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

AE-848/31924047 [DBID]
ZINC08397694 [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: 616.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.4±3.0 kJ/mol
    Flash Point: 326.4±31.5 °C
    Index of Refraction: 1.624
    Molar Refractivity: 137.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 6.71
    ACD/LogD (pH 5.5): 8.08
    ACD/BCF (pH 5.5): 810326.31
    ACD/KOC (pH 5.5): 590173.75
    ACD/LogD (pH 7.4): 8.08
    ACD/BCF (pH 7.4): 810046.06
    ACD/KOC (pH 7.4): 589969.69
    Polar Surface Area: 56 Å2
    Polarizability: 54.4±0.5 10-24cm3
    Surface Tension: 53.9±3.0 dyne/cm
    Molar Volume: 388.2±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) =  8.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  634.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-014  (Modified Grain method)
    Subcooled liquid VP: 9.38E-012 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):  5.342e-005
       log Kow used: 8.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00057842 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.51E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.765E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.48  (KowWin est)
  Log Kaw used:  -11.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.127
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0867
   Biowin2 (Non-Linear Model)     :   0.9960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1567  (months      )
   Biowin4 (Primary Survey Model) :   3.3397  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0122
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9308
 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):  1.25E-009 Pa (9.38E-012 mm Hg)
  Log Koa (Koawin est  ): 20.127
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.4E+003 
       Octanol/air (Koa) model:  3.29E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.9498 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.107 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.661000 E-17 cm3/molecule-sec
      Half-Life =     1.734 Days (at 7E11 mol/cm3)
      Half-Life =     41.610 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.908E+006
      Log Koc:  6.691 

 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 = 1.276 (BCF = 18.87)
       log Kow used: 8.48 (estimated)

 Volatilization from Water:
    Henry LC:  5.51E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.228E+010  hours   (9.283E+008 days)
    Half-Life from Model Lake :  2.43E+011  hours   (1.013E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0102          2.1          1000       
   Water     1.27            1.44e+003    1000       
   Soil      36.1            2.88e+003    1000       
   Sediment  62.6            1.3e+004     0          
     Persistence Time: 5.37e+003 hr

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