ChemSpider 2D Image | Ethyl (4Z)-1-(4-ethoxyphenyl)-2-methyl-4-(4-methylbenzylidene)-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate | C24H25NO4

Ethyl (4Z)-1-(4-ethoxyphenyl)-2-methyl-4-(4-methylbenzylidene)-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate

  • Molecular FormulaC24H25NO4
  • Average mass391.460 Da
  • Monoisotopic mass391.178345 Da
  • ChemSpider ID4448463
  • Double-bond stereo - Double-bond stereo


More details:






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

(4Z)-1-(4-Éthoxyphényl)-2-méthyl-4-(4-méthylbenzylidène)-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
1H-Pyrrole-3-carboxylic acid, 1-(4-ethoxyphenyl)-4,5-dihydro-2-methyl-4-[(4-methylphenyl)methylene]-5-oxo-, ethyl ester, (4Z)- [ACD/Index Name]
Ethyl (4Z)-1-(4-ethoxyphenyl)-2-methyl-4-(4-methylbenzylidene)-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate [ACD/IUPAC Name]
Ethyl-(4Z)-1-(4-ethoxyphenyl)-2-methyl-4-(4-methylbenzyliden)-5-oxo-4,5-dihydro-1H-pyrrol-3-carboxylat [German] [ACD/IUPAC Name]
(Z)-ethyl 1-(4-ethoxyphenyl)-2-methyl-4-(4-methylbenzylidene)-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
1-(4-Ethoxy-phenyl)-2-methyl-4-(4-methyl-benzylidene)-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylic acid ethyl ester
310457-91-1 [RN]
AC1NR6L5
AKOS000610469
ethyl (4Z)-1-(4-ethoxyphenyl)-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0852/0039908 [DBID]
AG-205/36285030 [DBID]
BAS 00402142 [DBID]
ZINC00712608 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 561.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.4±3.0 kJ/mol
Flash Point: 293.3±30.1 °C
Index of Refraction: 1.606
Molar Refractivity: 113.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.95
ACD/LogD (pH 5.5): 3.74
ACD/BCF (pH 5.5): 412.97
ACD/KOC (pH 5.5): 2594.63
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 412.97
ACD/KOC (pH 7.4): 2594.63
Polar Surface Area: 56 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 48.5±3.0 dyne/cm
Molar Volume: 328.4±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) =  4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.71E-011  (Modified Grain method)
    Subcooled liquid VP: 5.27E-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):  0.2328
       log Kow used: 4.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.46892 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.07E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.209E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -10.539  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.419
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1321
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2871  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7259  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4266
   Biowin6 (MITI Non-Linear Model):   0.1293
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7774
 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):  7.03E-007 Pa (5.27E-009 mm Hg)
  Log Koa (Koawin est  ): 15.419
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.27 
       Octanol/air (Koa) model:  644 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.0894 E-12 cm3/molecule-sec
      Half-Life =     0.237 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.847 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    63.180000 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     26.120 Min
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.396E+004
      Log Koc:  4.380 

 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 = 3.061 (BCF = 1152)
       log Kow used: 4.88 (estimated)

 Volatilization from Water:
    Henry LC:  7.07E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.638E+009  hours   (6.827E+007 days)
    Half-Life from Model Lake : 1.787E+010  hours   (7.448E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              73.54  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.89  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       0.00104         0.404        1000       
   Water     8.98            900          1000       
   Soil      75.2            1.8e+003     1000       
   Sediment  15.8            8.1e+003     0          
     Persistence Time: 2.07e+003 hr




                    

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