ChemSpider 2D Image | Ethyl 2-(2-chloro-4-{4-[(1-ethoxy-1-oxo-2-propanyl)oxy]phenoxy}phenoxy)propanoate | C22H25ClO7

Ethyl 2-(2-chloro-4-{4-[(1-ethoxy-1-oxo-2-propanyl)oxy]phenoxy}phenoxy)propanoate

  • Molecular FormulaC22H25ClO7
  • Average mass436.883 Da
  • Monoisotopic mass436.128876 Da
  • ChemSpider ID2315755

More details:

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

2-(2-Chloro-4-{4-[(1-éthoxy-1-oxo-2-propanyl)oxy]phénoxy}phénoxy)propanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 2-(2-chloro-4-{4-[(1-ethoxy-1-oxo-2-propanyl)oxy]phenoxy}phenoxy)propanoate [ACD/IUPAC Name]
Ethyl-2-(2-chlor-4-{4-[(1-ethoxy-1-oxo-2-propanyl)oxy]phenoxy}phenoxy)propanoat [German] [ACD/IUPAC Name]
Propanoic acid, 2-[2-chloro-4-[4-(2-ethoxy-1-methyl-2-oxoethoxy)phenoxy]phenoxy]-, ethyl ester [ACD/Index Name]
((Ethoxycarbonyl-1 ethoxy)-4 phenoxy)-4' chloro-2' phenoxy-2 propanoate d'ethyle [French]
70886-54-3 [RN]
Ethyl 2-(2-chloro-4-(4-(2-ethoxy-1-methyl-2-oxoethoxy)phenoxy)phenoxy)propanoate
Ethyl 2-(4-(3-chloro-4-((1-ethoxy-1-oxopropan-2-yl)oxy)phenoxy)phenoxy)propanoate
Propanoic acid, 2-(2-chloro-4-(4-(2-ethoxy-1-methyl-2-oxoethoxy)phenoxy)phenoxy)-, ethyl ester

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

Density: 1.2±0.1 g/cm3
Boiling Point: 514.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.6±3.0 kJ/mol
Flash Point: 168.3±29.1 °C
Index of Refraction: 1.532
Molar Refractivity: 111.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 4.67
ACD/BCF (pH 5.5): 2075.08
ACD/KOC (pH 5.5): 8240.07
ACD/LogD (pH 7.4): 4.67
ACD/BCF (pH 7.4): 2075.08
ACD/KOC (pH 7.4): 8240.07
Polar Surface Area: 80 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 359.7±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) =  5.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.07E-009  (Modified Grain method)
    Subcooled liquid VP: 2.32E-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):  0.02196
       log Kow used: 5.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.06314 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.113E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.75  (KowWin est)
  Log Kaw used:  -7.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.707
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1012
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1332  (months      )
   Biowin4 (Primary Survey Model) :   3.7413  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7484
   Biowin6 (MITI Non-Linear Model):   0.5331
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0455
 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):  3.09E-005 Pa (2.32E-007 mm Hg)
  Log Koa (Koawin est  ): 13.707
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.097 
       Octanol/air (Koa) model:  12.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.778 
       Mackay model           :  0.886 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.0740 E-12 cm3/molecule-sec
      Half-Life =     0.314 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.767 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.832 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.19E+004
      Log Koc:  4.340 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.392E-001  L/mol-sec
  Kb Half-Life at pH 8:      33.531  days   
  Kb Half-Life at pH 7:     335.314  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.731 (BCF = 5379)
       log Kow used: 5.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.532E+006  hours   (1.889E+005 days)
    Half-Life from Model Lake : 4.945E+007  hours   (2.06E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              90.73  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.97  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       0.00397         7.53         1000       
   Water     3.15            1.44e+003    1000       
   Soil      54.5            2.88e+003    1000       
   Sediment  42.3            1.3e+004     0          
     Persistence Time: 4.7e+003 hr

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