ChemSpider 2D Image | Ethyl (4Z)-1-(4-methoxyphenyl)-2-methyl-4-(4-methylbenzylidene)-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate | C23H23NO4

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

  • Molecular FormulaC23H23NO4
  • Average mass377.433 Da
  • Monoisotopic mass377.162720 Da
  • ChemSpider ID4448455

  • Double-bond stereo - Double-bond stereo

More details:

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

(4Z)-1-(4-Méthoxyphényl)-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, 4,5-dihydro-1-(4-methoxyphenyl)-2-methyl-4-[(4-methylphenyl)methylene]-5-oxo-, ethyl ester, (4Z)- [ACD/Index Name]
Ethyl (4Z)-1-(4-methoxyphenyl)-2-methyl-4-(4-methylbenzylidene)-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate [ACD/IUPAC Name]
Ethyl-(4Z)-1-(4-methoxyphenyl)-2-methyl-4-(4-methylbenzyliden)-5-oxo-4,5-dihydro-1H-pyrrol-3-carboxylat [German] [ACD/IUPAC Name]
(Z)-ethyl 1-(4-methoxyphenyl)-2-methyl-4-(4-methylbenzylidene)-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
1-(4-Methoxy-phenyl)-2-methyl-4-(4-methyl-benzylidene)-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylic acid ethyl ester
310457-56-8 [RN]
ETHYL (4Z)-1-(4-METHOXYPHENYL)-2-METHYL-4-[(4-METHYLPHENYL)METHYLIDENE]-5-OXOPYRROLE-3-CARBOXYLATE
ethyl 1-(4-methoxyphenyl)-5-methyl-3-[(4-methylphenyl)methylene]-2-oxoazoline-4-carboxylate
FHONFDDCANOVNU-ZHZULCJRSA-N

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

A0847/0039648 [DBID]
AG-205/36286043 [DBID]
BAS 00402138 [DBID]
ZINC04568026 [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: 551.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.2±3.0 kJ/mol
    Flash Point: 287.5±30.1 °C
    Index of Refraction: 1.613
    Molar Refractivity: 108.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.42
    ACD/LogD (pH 5.5): 3.42
    ACD/BCF (pH 5.5): 233.65
    ACD/KOC (pH 5.5): 1725.92
    ACD/LogD (pH 7.4): 3.42
    ACD/BCF (pH 7.4): 233.65
    ACD/KOC (pH 7.4): 1725.92
    Polar Surface Area: 56 Å2
    Polarizability: 43.1±0.5 10-24cm3
    Surface Tension: 49.3±3.0 dyne/cm
    Molar Volume: 311.9±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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.51E-011  (Modified Grain method)
    Subcooled liquid VP: 1.04E-008 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):  0.7459
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5569 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.33E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.666E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -10.662  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.052
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1388
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3181  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7462  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4189
   Biowin6 (MITI Non-Linear Model):   0.1266
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8034
 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):  1.39E-006 Pa (1.04E-008 mm Hg)
  Log Koa (Koawin est  ): 15.052
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16 
       Octanol/air (Koa) model:  277 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.7456 E-12 cm3/molecule-sec
      Half-Life =     0.269 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.229 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): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.299E+004
      Log Koc:  4.114 

 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 = 2.683 (BCF = 482.3)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  5.33E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.134E+009  hours   (8.892E+007 days)
    Half-Life from Model Lake : 2.328E+010  hours   (9.7E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              50.14  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    49.66  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       0.00045         0.408        1000       
   Water     10.4            900          1000       
   Soil      83.5            1.8e+003     1000       
   Sediment  6.08            8.1e+003     0          
     Persistence Time: 1.92e+003 hr

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