ChemSpider 2D Image | 2-{[2-(4-Morpholinyl)-5-(trifluoromethyl)phenyl]amino}-2-oxoethyl (2E)-2-cyano-3-(4-methoxyphenyl)acrylate | C24H22F3N3O5

2-{[2-(4-Morpholinyl)-5-(trifluoromethyl)phenyl]amino}-2-oxoethyl (2E)-2-cyano-3-(4-methoxyphenyl)acrylate

  • Molecular FormulaC24H22F3N3O5
  • Average mass489.444 Da
  • Monoisotopic mass489.151154 Da
  • ChemSpider ID1748061

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-Cyano-3-(4-méthoxyphényl)acrylate de 2-{[2-(4-morpholinyl)-5-(trifluorométhyl)phényl]amino}-2-oxoéthyle [French] [ACD/IUPAC Name]
2-{[2-(4-Morpholinyl)-5-(trifluormethyl)phenyl]amino}-2-oxoethyl-(2E)-2-cyan-3-(4-methoxyphenyl)acrylat [German] [ACD/IUPAC Name]
2-{[2-(4-Morpholinyl)-5-(trifluoromethyl)phenyl]amino}-2-oxoethyl (2E)-2-cyano-3-(4-methoxyphenyl)acrylate [ACD/IUPAC Name]
2-Propenoic acid, 2-cyano-3-(4-methoxyphenyl)-, 2-[[2-(4-morpholinyl)-5-(trifluoromethyl)phenyl]amino]-2-oxoethyl ester, (2E)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 681.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.0±3.0 kJ/mol
Flash Point: 365.9±31.5 °C
Index of Refraction: 1.586
Molar Refractivity: 120.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.02
ACD/LogD (pH 5.5): 4.38
ACD/BCF (pH 5.5): 1245.90
ACD/KOC (pH 5.5): 5710.95
ACD/LogD (pH 7.4): 4.38
ACD/BCF (pH 7.4): 1252.21
ACD/KOC (pH 7.4): 5739.88
Polar Surface Area: 101 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 52.9±3.0 dyne/cm
Molar Volume: 358.4±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.67E-014  (Modified Grain method)
    Subcooled liquid VP: 2.22E-011 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):  0.128
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5704 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 :   3.07E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.350E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -16.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.061
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2647
   Biowin2 (Non-Linear Model)     :   0.1679
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2866  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0157  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1545
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9892
 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):  2.96E-009 Pa (2.22E-011 mm Hg)
  Log Koa (Koawin est  ): 21.061
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E+003 
       Octanol/air (Koa) model:  2.82E+008 
   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 = 117.2629 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.095 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec
      Half-Life =    10.914 Days (at 7E11 mol/cm3)
   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    :  5383
      Log Koc:  3.731 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.804E-003  L/mol-sec
  Kb Half-Life at pH 8:       4.572  years  
  Kb Half-Life at pH 7:      45.718  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.501 (BCF = 317.1)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  3.07E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.219E+015  hours   (1.758E+014 days)
    Half-Life from Model Lake : 4.603E+016  hours   (1.918E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       3.81e-008       2.17         1000       
   Water     3.9             4.32e+003    1000       
   Soil      93.6            8.64e+003    1000       
   Sediment  2.54            3.89e+004    0          
     Persistence Time: 8.25e+003 hr

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