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ChemSpider 2D Image | 2-Ethoxyphenyl (4-chloro-3-methylphenoxy)acetate | C17H17ClO4

2-Ethoxyphenyl (4-chloro-3-methylphenoxy)acetate

  • Molecular FormulaC17H17ClO4
  • Average mass320.767 Da
  • Monoisotopic mass320.081543 Da
  • ChemSpider ID640784

More details:






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

(4-Chloro-3-méthylphénoxy)acétate de 2-éthoxyphényle [French] [ACD/IUPAC Name]
2-Ethoxyphenyl (4-chloro-3-methylphenoxy)acetate [ACD/IUPAC Name]
2-Ethoxyphenyl-(4-chlor-3-methylphenoxy)acetat [German] [ACD/IUPAC Name]
Acetic acid, 2-(4-chloro-3-methylphenoxy)-, 2-ethoxyphenyl ester [ACD/Index Name]
2-ethoxyphenyl 2-(4-chloro-3-methylphenoxy)acetate

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

ZINC00148519 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 434.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.0±3.0 kJ/mol
Flash Point: 163.2±26.3 °C
Index of Refraction: 1.556
Molar Refractivity: 84.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.68
ACD/LogD (pH 5.5): 4.79
ACD/BCF (pH 5.5): 2565.45
ACD/KOC (pH 5.5): 9591.25
ACD/LogD (pH 7.4): 4.79
ACD/BCF (pH 7.4): 2565.45
ACD/KOC (pH 7.4): 9591.25
Polar Surface Area: 45 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 264.2±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.12E-007  (Modified Grain method)
    Subcooled liquid VP: 9.49E-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):  1.104
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29642 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.340E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -5.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.881
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9051
   Biowin2 (Non-Linear Model)     :   0.9963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2328  (months      )
   Biowin4 (Primary Survey Model) :   3.5343  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6964
   Biowin6 (MITI Non-Linear Model):   0.5410
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1057
 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):  0.00127 Pa (9.49E-006 mm Hg)
  Log Koa (Koawin est  ): 9.881
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00237 
       Octanol/air (Koa) model:  0.00187 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0789 
       Mackay model           :  0.159 
       Octanol/air (Koa) model:  0.13 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.2614 E-12 cm3/molecule-sec
      Half-Life =     0.266 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.188 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.119 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4599
      Log Koc:  3.663 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.545E+001  L/mol-sec
  Kb Half-Life at pH 8:       4.236  hours  
  Kb Half-Life at pH 7:       1.765  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.838 (BCF = 688.9)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8194  hours   (341.4 days)
    Half-Life from Model Lake : 8.954E+004  hours   (3731 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       0.116           6.38         1000       
   Water     10.5            1.44e+003    1000       
   Soil      76.3            2.88e+003    1000       
   Sediment  13.1            1.3e+004     0          
     Persistence Time: 2.06e+003 hr




                    

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