ChemSpider 2D Image | Ethyl (4Z)-1-isobutyl-4-[4-(methoxycarbonyl)benzylidene]-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate | C21H25NO5

Ethyl (4Z)-1-isobutyl-4-[4-(methoxycarbonyl)benzylidene]-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate

  • Molecular FormulaC21H25NO5
  • Average mass371.427 Da
  • Monoisotopic mass371.173279 Da
  • ChemSpider ID1479377
  • Double-bond stereo - Double-bond stereo


More details:






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

(4Z)-1-Isobutyl-4-[4-(méthoxycarbonyl)benzylidène]-2-méthyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
1H-Pyrrole-3-carboxylic acid, 4,5-dihydro-4-[[4-(methoxycarbonyl)phenyl]methylene]-2-methyl-1-(2-methylpropyl)-5-oxo-, ethyl ester, (4Z)- [ACD/Index Name]
Ethyl (4Z)-1-isobutyl-4-[4-(methoxycarbonyl)benzylidene]-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate [ACD/IUPAC Name]
Ethyl-(4Z)-1-isobutyl-4-[4-(methoxycarbonyl)benzyliden]-2-methyl-5-oxo-4,5-dihydro-1H-pyrrol-3-carboxylat [German] [ACD/IUPAC Name]
(Z)-ethyl 1-isobutyl-4-(4-(methoxycarbonyl)benzylidene)-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
1-Isobutyl-4-(4-methoxycarbonyl-benzylidene)-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylic acid ethyl ester
352461-33-7 [RN]
C21H25NO5
ethyl (4Z)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate
ethyl (4Z)-4-[4-(methoxycarbonyl)benzylidene]-2-methyl-1-(2-methylpropyl)-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02309364 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 537.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.4±3.0 kJ/mol
Flash Point: 278.7±30.1 °C
Index of Refraction: 1.565
Molar Refractivity: 103.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.98
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 362.69
ACD/KOC (pH 5.5): 2364.41
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 362.69
ACD/KOC (pH 7.4): 2364.41
Polar Surface Area: 73 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 44.7±3.0 dyne/cm
Molar Volume: 316.3±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.89E-009  (Modified Grain method)
    Subcooled liquid VP: 1.63E-007 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):  3.952
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.265 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.24E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.811E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -11.669  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.259
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1292
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6046  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9752  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5105
   Biowin6 (MITI Non-Linear Model):   0.2585
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3551
 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):  2.17E-005 Pa (1.63E-007 mm Hg)
  Log Koa (Koawin est  ): 15.259
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.138 
       Octanol/air (Koa) model:  446 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.833 
       Mackay model           :  0.917 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.9827 E-12 cm3/molecule-sec
      Half-Life =     0.233 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.791 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): 0.875 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5608
      Log Koc:  3.749 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.599E-002  L/mol-sec
  Kb Half-Life at pH 8:     174.431  days   
  Kb Half-Life at pH 7:       4.776  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.064 (BCF = 115.8)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  5.24E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.153E+010  hours   (8.973E+008 days)
    Half-Life from Model Lake : 2.349E+011  hours   (9.788E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       2.96e-006       0.404        1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.03            8.1e+003     0          
     Persistence Time: 1.85e+003 hr




                    

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