ChemSpider 2D Image | Ethyl (4Z)-4-(3-bromobenzylidene)-1-isobutyl-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate | C19H22BrNO3

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

  • Molecular FormulaC19H22BrNO3
  • Average mass392.287 Da
  • Monoisotopic mass391.078308 Da
  • ChemSpider ID1478344

  • Double-bond stereo - Double-bond stereo

More details:

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

(4Z)-4-(3-Bromobenzylidène)-1-isobutyl-2-méthyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
1H-Pyrrole-3-carboxylic acid, 4-[(3-bromophenyl)methylene]-4,5-dihydro-2-methyl-1-(2-methylpropyl)-5-oxo-, ethyl ester, (4Z)- [ACD/Index Name]
Ethyl (4Z)-4-(3-bromobenzylidene)-1-isobutyl-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate [ACD/IUPAC Name]
Ethyl-(4Z)-4-(3-brombenzyliden)-1-isobutyl-2-methyl-5-oxo-4,5-dihydro-1H-pyrrol-3-carboxylat [German] [ACD/IUPAC Name]
(Z)-ethyl 4-(3-bromobenzylidene)-1-isobutyl-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
311320-80-6 [RN]
4-(3-Bromo-benzylidene)-1-isobutyl-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylic acid ethyl ester
ethyl (4Z)-4-(3-bromobenzylidene)-2-methyl-1-(2-methylpropyl)-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
ETHYL (4Z)-4-[(3-BROMOPHENYL)METHYLIDENE]-2-METHYL-1-(2-METHYLPROPYL)-5-OXOPYRROLE-3-CARBOXYLATE
ethyl 3-[(3-bromophenyl)methylene]-5-methyl-1-(2-methylpropyl)-2-oxoazoline-4-carboxylate

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

A1239/0056901 [DBID]
BAS 00394021 [DBID]
ZINC04473699 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 512.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.4±3.0 kJ/mol
    Flash Point: 264.0±30.1 °C
    Index of Refraction: 1.586
    Molar Refractivity: 98.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.83
    ACD/LogD (pH 5.5): 3.89
    ACD/BCF (pH 5.5): 529.54
    ACD/KOC (pH 5.5): 3100.06
    ACD/LogD (pH 7.4): 3.89
    ACD/BCF (pH 7.4): 529.54
    ACD/KOC (pH 7.4): 3100.06
    Polar Surface Area: 47 Å2
    Polarizability: 39.2±0.5 10-24cm3
    Surface Tension: 45.5±3.0 dyne/cm
    Molar Volume: 294.6±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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-009  (Modified Grain method)
    Subcooled liquid VP: 1.82E-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):  0.3697
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.3786 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.24E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.895E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -9.878  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.518
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8348
   Biowin2 (Non-Linear Model)     :   0.9263
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2822  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5626  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2711
   Biowin6 (MITI Non-Linear Model):   0.0679
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4473
 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):  2.43E-005 Pa (1.82E-007 mm Hg)
  Log Koa (Koawin est  ): 14.518
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.124 
       Octanol/air (Koa) model:  80.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.817 
       Mackay model           :  0.908 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.3301 E-12 cm3/molecule-sec
      Half-Life =     0.231 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.770 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): 0.863 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.939E+004
      Log Koc:  4.287 

 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 = 2.876 (BCF = 751.1)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  3.24E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.579E+008  hours   (1.491E+007 days)
    Half-Life from Model Lake : 3.905E+009  hours   (1.627E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       0.000158        0.404        1000       
   Water     9.65            900          1000       
   Soil      80.4            1.8e+003     1000       
   Sediment  9.94            8.1e+003     0          
     Persistence Time: 2.03e+003 hr

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