ChemSpider 2D Image | Methyl (4Z)-4-(3,4-dichlorobenzylidene)-1-(3-methoxypropyl)-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate | C18H19Cl2NO4

Methyl (4Z)-4-(3,4-dichlorobenzylidene)-1-(3-methoxypropyl)-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate

  • Molecular FormulaC18H19Cl2NO4
  • Average mass384.254 Da
  • Monoisotopic mass383.069122 Da
  • ChemSpider ID1699874

  • Double-bond stereo - Double-bond stereo

More details:

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

(4Z)-4-(3,4-Dichlorobenzylidène)-1-(3-méthoxypropyl)-2-méthyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
1H-Pyrrole-3-carboxylic acid, 4-[(3,4-dichlorophenyl)methylene]-4,5-dihydro-1-(3-methoxypropyl)-2-methyl-5-oxo-, methyl ester, (4Z)- [ACD/Index Name]
Methyl (4Z)-4-(3,4-dichlorobenzylidene)-1-(3-methoxypropyl)-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate [ACD/IUPAC Name]
Methyl-(4Z)-4-(3,4-dichlorbenzyliden)-1-(3-methoxypropyl)-2-methyl-5-oxo-4,5-dihydro-1H-pyrrol-3-carboxylat [German] [ACD/IUPAC Name]
(Z)-methyl 4-(3,4-dichlorobenzylidene)-1-(3-methoxypropyl)-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
364754-70-1 [RN]
4-(3,4-Dichloro-benzylidene)-1-(3-methoxy-propyl)-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylic acid methyl ester
methyl (4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(3-methoxypropyl)-2-methyl-5-oxopyrrole-3-carboxylate
Methyl 4-(3,4-dichlorobenzylidene)-1-(3-methoxypropyl)-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate [ACD/IUPAC Name]

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

BIM-0003311.P001 [DBID]
ZINC02967756 [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: 547.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.6±3.0 kJ/mol
    Flash Point: 284.7±30.1 °C
    Index of Refraction: 1.588
    Molar Refractivity: 98.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.29
    ACD/LogD (pH 5.5): 3.23
    ACD/BCF (pH 5.5): 167.79
    ACD/KOC (pH 5.5): 1361.74
    ACD/LogD (pH 7.4): 3.23
    ACD/BCF (pH 7.4): 167.79
    ACD/KOC (pH 7.4): 1361.74
    Polar Surface Area: 56 Å2
    Polarizability: 38.9±0.5 10-24cm3
    Surface Tension: 48.6±3.0 dyne/cm
    Molar Volume: 291.8±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-009  (Modified Grain method)
    Subcooled liquid VP: 8.06E-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):  5.086
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.823 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.024E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -11.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.286
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2367
   Biowin2 (Non-Linear Model)     :   0.0416
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0141  (months      )
   Biowin4 (Primary Survey Model) :   3.3873  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2335
   Biowin6 (MITI Non-Linear Model):   0.0172
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1423
 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):  1.07E-005 Pa (8.06E-008 mm Hg)
  Log Koa (Koawin est  ): 15.286
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.279 
       Octanol/air (Koa) model:  474 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.91 
       Mackay model           :  0.957 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.2460 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.411 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): 0.933 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2081
      Log Koc:  3.318 

 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 = 1.894 (BCF = 78.31)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.97E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.864E+010  hours   (1.61E+009 days)
    Half-Life from Model Lake : 4.216E+011  hours   (1.756E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       2.29e-006       0.399        1000       
   Water     9.47            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.587           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

    Click to predict properties on the Chemicalize site


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