ChemSpider 2D Image | Ethyl (4Z)-1-(4-ethoxyphenyl)-2-methyl-4-(1-naphthylmethylene)-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate | C27H25NO4

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

  • Molecular FormulaC27H25NO4
  • Average mass427.492 Da
  • Monoisotopic mass427.178345 Da
  • ChemSpider ID1477594

  • 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-(1-naphtylméthylène)-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-(1-naphthalenylmethylene)-5-oxo-, ethyl ester, (4Z)- [ACD/Index Name]
Ethyl (4Z)-1-(4-ethoxyphenyl)-2-methyl-4-(1-naphthylmethylene)-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate [ACD/IUPAC Name]
Ethyl-(4Z)-1-(4-ethoxyphenyl)-2-methyl-4-(1-naphthylmethylen)-5-oxo-4,5-dihydro-1H-pyrrol-3-carboxylat [German] [ACD/IUPAC Name]
(Z)-ethyl 1-(4-ethoxyphenyl)-2-methyl-4-(naphthalen-1-ylmethylene)-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
1-(4-Ethoxy-phenyl)-2-methyl-4-naphthalen-1-ylmethylene-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylic acid ethyl ester
331426-42-7 [RN]
ethyl (4Z)-1-(4-ethoxyphenyl)-2-methyl-4-(naphthalen-1-ylmethylidene)-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
ethyl (4Z)-1-(4-ethoxyphenyl)-2-methyl-4-(naphthalen-1-ylmethylidene)-5-oxopyrrole-3-carboxylate
ethyl 1-(4-ethoxyphenyl)-5-methyl-3-(naphthylmethylene)-2-oxoazoline-4-carboxylate

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

A1338/0060413 [DBID]
BAS 00402145 [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: 621.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.1±3.0 kJ/mol
    Flash Point: 329.9±31.5 °C
    Index of Refraction: 1.650
    Molar Refractivity: 126.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.72
    ACD/LogD (pH 5.5): 4.88
    ACD/BCF (pH 5.5): 3011.67
    ACD/KOC (pH 5.5): 10757.82
    ACD/LogD (pH 7.4): 4.88
    ACD/BCF (pH 7.4): 3011.67
    ACD/KOC (pH 7.4): 10757.84
    Polar Surface Area: 56 Å2
    Polarizability: 50.1±0.5 10-24cm3
    Surface Tension: 52.8±3.0 dyne/cm
    Molar Volume: 346.3±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) =  5.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.06E-013  (Modified Grain method)
    Subcooled liquid VP: 1.56E-010 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):  0.04037
       log Kow used: 5.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.030413 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.25E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.050E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.51  (KowWin est)
  Log Kaw used:  -11.593  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.103
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0603
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2823  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7425  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3026
   Biowin6 (MITI Non-Linear Model):   0.0525
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6919
 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):  2.08E-008 Pa (1.56E-010 mm Hg)
  Log Koa (Koawin est  ): 17.103
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  144 
       Octanol/air (Koa) model:  3.11E+004 
   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 =  60.4751 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.122 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.677E+005
      Log Koc:  5.225 

 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 = 3.546 (BCF = 3512)
       log Kow used: 5.51 (estimated)

 Volatilization from Water:
    Henry LC:  6.25E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.937E+010  hours   (8.07E+008 days)
    Half-Life from Model Lake : 2.113E+011  hours   (8.804E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              88.41  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.66  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       0.0023          0.395        1000       
   Water     5.81            900          1000       
   Soil      56.3            1.8e+003     1000       
   Sediment  37.9            8.1e+003     0          
     Persistence Time: 2.5e+003 hr

    Click to predict properties on the Chemicalize site


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