ChemSpider 2D Image | 2-(2,4-Dimethoxyphenyl)-2-oxoethyl 1-(4-chlorophenyl)cyclopentanecarboxylate | C22H23ClO5

2-(2,4-Dimethoxyphenyl)-2-oxoethyl 1-(4-chlorophenyl)cyclopentanecarboxylate

  • Molecular FormulaC22H23ClO5
  • Average mass402.868 Da
  • Monoisotopic mass402.123413 Da
  • ChemSpider ID6120654

More details:

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

1-(4-Chlorophényl)cyclopentanecarboxylate de 2-(2,4-diméthoxyphényl)-2-oxoéthyle [French] [ACD/IUPAC Name]
2-(2,4-Dimethoxyphenyl)-2-oxoethyl 1-(4-chlorophenyl)cyclopentanecarboxylate [ACD/IUPAC Name]
2-(2,4-Dimethoxyphenyl)-2-oxoethyl-1-(4-chlorphenyl)cyclopentancarboxylat [German] [ACD/IUPAC Name]
Cyclopentanecarboxylic acid, 1-(4-chlorophenyl)-, 2-(2,4-dimethoxyphenyl)-2-oxoethyl ester [ACD/Index Name]

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

ZINC05839943 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 546.7±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: 193.3±29.1 °C
Index of Refraction: 1.568
Molar Refractivity: 106.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.46
ACD/LogD (pH 5.5): 4.90
ACD/BCF (pH 5.5): 3094.72
ACD/KOC (pH 5.5): 10969.37
ACD/LogD (pH 7.4): 4.90
ACD/BCF (pH 7.4): 3094.72
ACD/KOC (pH 7.4): 10969.37
Polar Surface Area: 62 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 324.8±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) =  5.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-009  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  0.06274
       log Kow used: 5.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16128 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.74E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.250E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.47  (KowWin est)
  Log Kaw used:  -8.713  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.183
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6342
   Biowin2 (Non-Linear Model)     :   0.8419
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8916  (months      )
   Biowin4 (Primary Survey Model) :   3.3087  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6260
   Biowin6 (MITI Non-Linear Model):   0.3220
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0456
 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):  1.44E-005 Pa (1.08E-007 mm Hg)
  Log Koa (Koawin est  ): 14.183
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.208 
       Octanol/air (Koa) model:  37.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.883 
       Mackay model           :  0.943 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.3974 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.622 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.913 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9054
      Log Koc:  3.957 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.381E-001  L/mol-sec
  Kb Half-Life at pH 8:       9.572  days   
  Kb Half-Life at pH 7:      95.715  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.671 (BCF = 469.1)
       log Kow used: 5.47 (estimated)

 Volatilization from Water:
    Henry LC:  4.74E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.479E+007  hours   (1.033E+006 days)
    Half-Life from Model Lake : 2.705E+008  hours   (1.127E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              87.89  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.15  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       0.00166         1.24         1000       
   Water     4.29            1.44e+003    1000       
   Soil      61              2.88e+003    1000       
   Sediment  34.7            1.3e+004     0          
     Persistence Time: 4.08e+003 hr

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