ChemSpider 2D Image | Methyl (2S)-2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate | C16H14Cl2O4

Methyl (2S)-2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate

  • Molecular FormulaC16H14Cl2O4
  • Average mass341.186 Da
  • Monoisotopic mass340.026917 Da
  • ChemSpider ID137848
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-2-[4-(2,4-Dichlorophénoxy)phénoxy]propanoate de méthyle [French] [ACD/IUPAC Name]
75021-72-6 [RN]
Methyl (2S)-2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate [ACD/IUPAC Name]
Methyl-(2S)-2-[4-(2,4-dichlorphenoxy)phenoxy]propanoat [German] [ACD/IUPAC Name]
Propanoic acid, 2-(4-(2,4-dichlorophenoxy)phenoxy)-, methyl ester, (2S)-
Propanoic acid, 2-[4-(2,4-dichlorophenoxy)phenoxy]-, methyl ester, (2S)- [ACD/Index Name]
(2R)-2-[4-(2,4-dichlorophenoxy)phenoxy]propanoic acid methyl ester
(2R)-2-[4-(2,4-dichlorophenoxy)phenoxy]propionic acid methyl ester
(2S)-2-[4-(2,4-DICHLOROPHENOXY)PHENOXY]METHYLPROPANOATE
257-141-8 [EINECS]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 408.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.0±3.0 kJ/mol
Flash Point: 150.3±27.7 °C
Index of Refraction: 1.562
Molar Refractivity: 84.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 4.89
ACD/BCF (pH 5.5): 3088.37
ACD/KOC (pH 5.5): 10953.25
ACD/LogD (pH 7.4): 4.89
ACD/BCF (pH 7.4): 3088.37
ACD/KOC (pH 7.4): 10953.25
Polar Surface Area: 45 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 261.3±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) =  4.54
    Log Kow (Exper. database match) =  4.62
       Exper. Ref:  Krawchuk,BP & Webster,GRB (1987)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.9E-006  (Modified Grain method)
    MP  (exp database):  40 deg C
    BP  (exp database):  175-177 @ 0.1 mm Hg deg C
    VP  (exp database):  3.50E-06 mm Hg at 25 deg C
    Subcooled liquid VP: 4.93E-006 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.7937
       log Kow used: 4.62 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.8 mg/L (25 deg C)
        Exper. Ref:  USDA PEST PROP DATABASE

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.4748 mg/L
    Wat Sol (Exper. database match) =  0.80
       Exper. Ref:  USDA PEST PROP DATABASE

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.56E-008  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 3.82E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.903E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (exp database)
  Log Kaw used:  -5.806  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.426
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6583
   Biowin2 (Non-Linear Model)     :   0.9375
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0559  (months      )
   Biowin4 (Primary Survey Model) :   3.4080  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4513
   Biowin6 (MITI Non-Linear Model):   0.1311
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4336
 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):  0.000657 Pa (4.93E-006 mm Hg)
  Log Koa (Koawin est  ): 10.426
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00456 
       Octanol/air (Koa) model:  0.00655 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.142 
       Mackay model           :  0.267 
       Octanol/air (Koa) model:  0.344 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.9794 E-12 cm3/molecule-sec
      Half-Life =     0.564 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.763 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.204 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4039
      Log Koc:  3.606 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.266E-001  L/mol-sec
  Kb Half-Life at pH 8:      63.341  days   
  Kb Half-Life at pH 7:       1.734  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.857 (BCF = 720.1)
       log Kow used: 4.62 (expkow database)

 Volatilization from Water:
    Henry LC:  3.82E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 2.831E+004  hours   (1180 days)
    Half-Life from Model Lake :  3.09E+005  hours   (1.288E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              62.16  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.60  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       0.102           13.5         1000       
   Water     8.79            1.44e+003    1000       
   Soil      79.7            2.88e+003    1000       
   Sediment  11.4            1.3e+004     0          
     Persistence Time: 2.54e+003 hr




                    

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