ChemSpider 2D Image | Methyl 2-{2-chloro-4-[2-(2-cyclopentyl-4,6-dioxotetrahydro-2H-pyran-2-yl)ethyl]phenoxy}-2-methylpropanoate | C23H29ClO6

Methyl 2-{2-chloro-4-[2-(2-cyclopentyl-4,6-dioxotetrahydro-2H-pyran-2-yl)ethyl]phenoxy}-2-methylpropanoate

  • Molecular FormulaC23H29ClO6
  • Average mass436.926 Da
  • Monoisotopic mass436.165253 Da
  • ChemSpider ID8631137

More details:

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

2-{2-Chloro-4-[2-(2-cyclopentyl-4,6-dioxotétrahydro-2H-pyran-2-yl)éthyl]phénoxy}-2-méthylpropanoate de méthyle [French] [ACD/IUPAC Name]
Methyl 2-{2-chloro-4-[2-(2-cyclopentyl-4,6-dioxotetrahydro-2H-pyran-2-yl)ethyl]phenoxy}-2-methylpropanoate [ACD/IUPAC Name]
Methyl-2-{2-chlor-4-[2-(2-cyclopentyl-4,6-dioxotetrahydro-2H-pyran-2-yl)ethyl]phenoxy}-2-methylpropanoat [German] [ACD/IUPAC Name]
Propanoic acid, 2-[2-chloro-4-[2-(2-cyclopentyltetrahydro-4,6-dioxo-2H-pyran-2-yl)ethyl]phenoxy]-2-methyl-, methyl ester [ACD/Index 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: 580.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.8±3.0 kJ/mol
Flash Point: 197.1±29.1 °C
Index of Refraction: 1.541
Molar Refractivity: 111.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.36
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 439.00
ACD/KOC (pH 5.5): 2710.68
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 438.68
ACD/KOC (pH 7.4): 2708.72
Polar Surface Area: 79 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 355.1±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) =  5.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-011  (Modified Grain method)
    Subcooled liquid VP: 3.78E-009 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):  0.01557
       log Kow used: 5.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29814 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.120E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.93  (KowWin est)
  Log Kaw used:  -9.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.075
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5310
   Biowin2 (Non-Linear Model)     :   0.8669
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7277  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1894  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7045
   Biowin6 (MITI Non-Linear Model):   0.3899
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4063
 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):  5.04E-007 Pa (3.78E-009 mm Hg)
  Log Koa (Koawin est  ): 15.075
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.95 
       Octanol/air (Koa) model:  292 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.3874 E-12 cm3/molecule-sec
      Half-Life =     0.582 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.980 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4343
      Log Koc:  3.638 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.865 (BCF = 7331)
       log Kow used: 5.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.993E+007  hours   (2.914E+006 days)
    Half-Life from Model Lake : 7.629E+008  hours   (3.179E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              91.83  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.06  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       0.00565         14           1000       
   Water     1.32            4.32e+003    1000       
   Soil      60.6            8.64e+003    1000       
   Sediment  38              3.89e+004    0          
     Persistence Time: 1.22e+004 hr

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