ChemSpider 2D Image | Methyl (4Z)-4-(3-chlorobenzylidene)-2-methyl-5-oxo-1-(3-pyridinylmethyl)-4,5-dihydro-1H-pyrrole-3-carboxylate | C20H17ClN2O3

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

  • Molecular FormulaC20H17ClN2O3
  • Average mass368.814 Da
  • Monoisotopic mass368.092773 Da
  • ChemSpider ID1451010
  • Double-bond stereo - Double-bond stereo


More details:






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

(4Z)-4-(3-Chlorobenzylidène)-2-méthyl-5-oxo-1-(3-pyridinylméthyl)-4,5-dihydro-1H-pyrrole-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
1H-Pyrrole-3-carboxylic acid, 4-[(3-chlorophenyl)methylene]-4,5-dihydro-2-methyl-5-oxo-1-(3-pyridinylmethyl)-, methyl ester, (4Z)- [ACD/Index Name]
Methyl (4Z)-4-(3-chlorobenzylidene)-2-methyl-5-oxo-1-(3-pyridinylmethyl)-4,5-dihydro-1H-pyrrole-3-carboxylate [ACD/IUPAC Name]
Methyl (4Z)-4-(3-chlorobenzylidene)-2-methyl-5-oxo-1-(pyridin-3-ylmethyl)-4,5-dihydro-1H-pyrrole-3-carboxylate
Methyl-(4Z)-4-(3-chlorbenzyliden)-2-methyl-5-oxo-1-(3-pyridinylmethyl)-4,5-dihydro-1H-pyrrol-3-carboxylat [German] [ACD/IUPAC Name]
(Z)-methyl 4-(3-chlorobenzylidene)-2-methyl-5-oxo-1-(pyridin-3-ylmethyl)-4,5-dihydro-1H-pyrrole-3-carboxylate
364753-87-7 [RN]
C20H17ClN2O3
methyl (4Z)-4-[(3-chlorophenyl)methylidene]-2-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate

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

ZINC01196193 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 586.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.6±3.0 kJ/mol
Flash Point: 308.6±30.1 °C
Index of Refraction: 1.651
Molar Refractivity: 100.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.03
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 78.33
ACD/KOC (pH 5.5): 747.01
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 94.86
ACD/KOC (pH 7.4): 904.65
Polar Surface Area: 60 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 59.5±3.0 dyne/cm
Molar Volume: 274.4±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-010  (Modified Grain method)
    Subcooled liquid VP: 2E-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):  247.2
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  404.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.691E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -14.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.107
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6193
   Biowin2 (Non-Linear Model)     :   0.7086
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0494  (months      )
   Biowin4 (Primary Survey Model) :   3.5659  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0750
   Biowin6 (MITI Non-Linear Model):   0.0103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3246
 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):  2.67E-006 Pa (2E-008 mm Hg)
  Log Koa (Koawin est  ): 17.107
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13 
       Octanol/air (Koa) model:  3.14E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.3394 E-12 cm3/molecule-sec
      Half-Life =     0.253 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.031 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): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.039E+004
      Log Koc:  4.905 

 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 = 1.631 (BCF = 42.71)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.485E+012  hours   (2.285E+011 days)
    Half-Life from Model Lake : 5.984E+013  hours   (2.493E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               5.95  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       6.65e-008       0.406        1000       
   Water     10.6            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.284           1.3e+004     0          
     Persistence Time: 2.69e+003 hr




                    

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