ChemSpider 2D Image | Dimethyl (3Z)-3-[1-(3-chlorophenyl)propylidene]-4-(2-methoxy-2-oxoethyl)-1,1-cyclopentanedicarboxylate | C21H25ClO6

Dimethyl (3Z)-3-[1-(3-chlorophenyl)propylidene]-4-(2-methoxy-2-oxoethyl)-1,1-cyclopentanedicarboxylate

  • Molecular FormulaC21H25ClO6
  • Average mass408.873 Da
  • Monoisotopic mass408.133972 Da
  • ChemSpider ID9421865

  • Double-bond stereo - Double-bond stereo

More details:

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

(3Z)-3-[1-(3-Chlorophényl)propylidène]-4-(2-méthoxy-2-oxoéthyl)-1,1-cyclopentanedicarboxylate de diméthyle [French] [ACD/IUPAC Name]
1,1-Cyclopentanedicarboxylic acid, 3-[1-(3-chlorophenyl)propylidene]-4-(2-methoxy-2-oxoethyl)-, dimethyl ester, (3Z)- [ACD/Index Name]
Dimethyl (3Z)-3-[1-(3-chlorophenyl)propylidene]-4-(2-methoxy-2-oxoethyl)-1,1-cyclopentanedicarboxylate [ACD/IUPAC Name]
Dimethyl-(3Z)-3-[1-(3-chlorphenyl)propyliden]-4-(2-methoxy-2-oxoethyl)-1,1-cyclopentandicarboxylat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 474.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.8±3.0 kJ/mol
Flash Point: 155.0±27.7 °C
Index of Refraction: 1.531
Molar Refractivity: 104.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.62
ACD/LogD (pH 5.5): 4.85
ACD/BCF (pH 5.5): 2850.42
ACD/KOC (pH 5.5): 10342.34
ACD/LogD (pH 7.4): 4.85
ACD/BCF (pH 7.4): 2850.42
ACD/KOC (pH 7.4): 10342.34
Polar Surface Area: 79 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 336.0±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) =  5.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.84E-008  (Modified Grain method)
    Subcooled liquid VP: 1.22E-006 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):  0.07484
       log Kow used: 5.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.66225 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.636E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.34  (KowWin est)
  Log Kaw used:  -8.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.564
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7091
   Biowin2 (Non-Linear Model)     :   0.9967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2975  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6259  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7860
   Biowin6 (MITI Non-Linear Model):   0.5002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2335
 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):  0.000163 Pa (1.22E-006 mm Hg)
  Log Koa (Koawin est  ): 13.564
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0184 
       Octanol/air (Koa) model:  8.99 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.4 
       Mackay model           :  0.596 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.9178 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.098 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   576.712463 E-17 cm3/molecule-sec
      Half-Life =     0.002 Days (at 7E11 mol/cm3)
      Half-Life =      2.861 Min
   Fraction sorbed to airborne particulates (phi): 0.498 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.227E+005
      Log Koc:  5.089 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.021E-002  L/mol-sec
  Kb Half-Life at pH 8:     265.524  days   
  Kb Half-Life at pH 7:       7.270  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.409 (BCF = 2562)
       log Kow used: 5.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.109E+006  hours   (3.379E+005 days)
    Half-Life from Model Lake : 8.846E+007  hours   (3.686E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              85.90  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.17  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       0.000675        0.0467       1000       
   Water     7.52            900          1000       
   Soil      57.3            1.8e+003     1000       
   Sediment  35.1            8.1e+003     0          
     Persistence Time: 2.04e+003 hr

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