ChemSpider 2D Image | Methyl (4Z)-1-[2-(1-cyclohexen-1-yl)ethyl]-4-{[1-(2,4-dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate | C30H36N2O3

Methyl (4Z)-1-[2-(1-cyclohexen-1-yl)ethyl]-4-{[1-(2,4-dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate

  • Molecular FormulaC30H36N2O3
  • Average mass472.618 Da
  • Monoisotopic mass472.272583 Da
  • ChemSpider ID1077161

  • Double-bond stereo - Double-bond stereo

More details:

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

(4Z)-1-[2-(1-Cyclohexén-1-yl)éthyl]-4-{[1-(2,4-diméthylphényl)-2,5-diméthyl-1H-pyrrol-3-yl]méthylène}-2-méthyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
1H-Pyrrole-3-carboxylic acid, 1-[2-(1-cyclohexen-1-yl)ethyl]-4-[[1-(2,4-dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene]-4,5-dihydro-2-methyl-5-oxo-, methyl ester, (4Z)- [ACD/Index Name]
Methyl (4Z)-1-[2-(1-cyclohexen-1-yl)ethyl]-4-{[1-(2,4-dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate [ACD/IUPAC Name]
Methyl (4Z)-1-[2-(cyclohex-1-en-1-yl)ethyl]-4-{[1-(2,4-dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
Methyl-(4Z)-1-[2-(1-cyclohexen-1-yl)ethyl]-4-{[1-(2,4-dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylen}-2-methyl-5-oxo-4,5-dihydro-1H-pyrrol-3-carboxylat [German] [ACD/IUPAC Name]
(Z)-methyl 1-(2-(cyclohex-1-en-1-yl)ethyl)-4-((1-(2,4-dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
1-(2-Cyclohex-1-enyl-ethyl)-4-[1-(2,4-dimethyl-phenyl)-2,5-dimethyl-1H-pyrrol-3-ylmethylene]-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylic acid methyl ester
472982-96-0 [RN]
methyl (4Z)-1-[2-(cyclohex-1-en-1-yl)ethyl]-4-{[1-(2,4-dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
methyl (4Z)-1-[2-(cyclohexen-1-yl)ethyl]-4-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 646.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.3±3.0 kJ/mol
    Flash Point: 344.7±31.5 °C
    Index of Refraction: 1.587
    Molar Refractivity: 140.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 7.68
    ACD/LogD (pH 5.5): 6.40
    ACD/BCF (pH 5.5): 43363.23
    ACD/KOC (pH 5.5): 72582.95
    ACD/LogD (pH 7.4): 6.40
    ACD/BCF (pH 7.4): 43363.23
    ACD/KOC (pH 7.4): 72582.95
    Polar Surface Area: 52 Å2
    Polarizability: 55.7±0.5 10-24cm3
    Surface Tension: 39.2±7.0 dyne/cm
    Molar Volume: 418.4±7.0 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) =  7.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.36E-014  (Modified Grain method)
    Subcooled liquid VP: 2.85E-011 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):  0.0002042
       log Kow used: 7.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0044863 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.91E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.937E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.87  (KowWin est)
  Log Kaw used:  -14.490  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.360
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1255
   Biowin2 (Non-Linear Model)     :   0.9954
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9413  (months      )
   Biowin4 (Primary Survey Model) :   3.3261  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1661
   Biowin6 (MITI Non-Linear Model):   0.0151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1630
 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):  3.8E-009 Pa (2.85E-011 mm Hg)
  Log Koa (Koawin est  ): 22.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  789 
       Octanol/air (Koa) model:  5.62E+009 
   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 = 334.7278 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.007 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   106.180000 E-17 cm3/molecule-sec
      Half-Life =     0.011 Days (at 7E11 mol/cm3)
      Half-Life =     15.542 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.401E+007
      Log Koc:  7.146 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.620 (BCF = 4171)
       log Kow used: 7.87 (estimated)

 Volatilization from Water:
    Henry LC:  7.91E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.609E+013  hours   (6.705E+011 days)
    Half-Life from Model Lake : 1.755E+014  hours   (7.314E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       9.93e-006       0.194        1000       
   Water     1.17            1.44e+003    1000       
   Soil      42.2            2.88e+003    1000       
   Sediment  56.7            1.3e+004     0          
     Persistence Time: 6.22e+003 hr

    Click to predict properties on the Chemicalize site


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