Ethyl (2E,4Z)-2-cyano-4-(1-dodecyl-4(1H)-quinolinylidene)-2-butenoate

Molecular FormulaC₂₈H₃₈N₂O₂
Average mass434.613 Da
Monoisotopic mass434.293335 Da
ChemSpider ID17475034

- Double-bond stereo

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Names and Synonyms

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

(2E,4Z)-2-Cyano-4-(1-dodécyl-4(1H)-quinoléinylidène)-2-buténoate d'éthyle [French] [ACD/IUPAC Name]

2-Butenoic acid, 2-cyano-4-(1-dodecyl-4(1H)-quinolinylidene)-, ethyl ester, (2E,4Z)- [ACD/Index Name]

Ethyl (2E,4Z)-2-cyano-4-(1-dodecyl-4(1H)-quinolinylidene)-2-butenoate [ACD/IUPAC Name]

Ethyl (2E,4Z)-2-cyano-4-(1-dodecylquinolin-4(1H)-ylidene)but-2-enoate

Ethyl-(2E,4Z)-2-cyan-4-(1-dodecyl-4(1H)-chinolinyliden)-2-butenoat [German] [ACD/IUPAC Name]

(2E,4Z)-ethyl 2-cyano-4-(1-dodecylquinolin-4(1H)-ylidene)but-2-enoate

339154-18-6 [RN]

Ethyl 2-cyano-4-(1-dodecyl-4(1H)-quinolinylidene)-2-butenoate [ACD/IUPAC Name]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.1±0.1 g/cm³
Boiling Point:	564.3±50.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization:	84.8±3.0 kJ/mol
Flash Point:	295.1±30.1 °C
Index of Refraction:	1.556
Molar Refractivity:	132.9±0.3 cm³
#H bond acceptors:	4
#H bond donors:	0
#Freely Rotating Bonds:	16
#Rule of 5 Violations:	1

ACD/LogP:	7.28
ACD/LogD (pH 5.5):	8.72
ACD/BCF (pH 5.5):	1000000.00
ACD/KOC (pH 5.5):	1311788.00
ACD/LogD (pH 7.4):	8.72
ACD/BCF (pH 7.4):	1000000.00
ACD/KOC (pH 7.4):	1311864.38
Polar Surface Area:	53 Å²
Polarizability:	52.7±0.5 10^-24cm³
Surface Tension:	45.0±3.0 dyne/cm
Molar Volume:	413.3±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) =  9.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-011  (Modified Grain method)
    Subcooled liquid VP: 2.97E-009 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):  6.24e-006
       log Kow used: 9.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00070239 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.87E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.686E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.61  (KowWin est)
  Log Kaw used:  -6.701  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.311
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9250
   Biowin2 (Non-Linear Model)     :   0.9944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3401  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3655  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4011
   Biowin6 (MITI Non-Linear Model):   0.0837
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9077
 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):  3.96E-007 Pa (2.97E-009 mm Hg)
  Log Koa (Koawin est  ): 16.311
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.58 
       Octanol/air (Koa) model:  5.02E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.1927 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.621 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): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.28E+005
      Log Koc:  5.918 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 9.61 (estimated)

 Volatilization from Water:
    Henry LC:  4.87E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.506E+005  hours   (1.044E+004 days)
    Half-Life from Model Lake : 2.734E+006  hours   (1.139E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0383          3.01         1000       
   Water     1.86            900          1000       
   Soil      29.7            1.8e+003     1000       
   Sediment  68.4            8.1e+003     0          
     Persistence Time: 3.21e+003 hr

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Ethyl (2E,4Z)-2-cyano-4-(1-dodecyl-4(1H)-quinolinylidene)-2-butenoate

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