ChemSpider 2D Image | Ethyl (3-chlorophenoxy)acetate | C10H11ClO3

Ethyl (3-chlorophenoxy)acetate

  • Molecular FormulaC10H11ClO3
  • Average mass214.645 Da
  • Monoisotopic mass214.039673 Da
  • ChemSpider ID642599

More details:

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

(3-CHLOROPHENOXY) ACETIC ACID ETHYL ESTER
(3-Chlorophénoxy)acétate d'éthyle [French] [ACD/IUPAC Name]
52094-98-1 [RN]
Acetic acid, 2-(3-chlorophenoxy)-, ethyl ester [ACD/Index Name]
Ethyl (3-chlorophenoxy)acetate [ACD/IUPAC Name]
ethyl 2-(3-chlorophenoxy)acetate
Ethyl-(3-chlorphenoxy)acetat [German] [ACD/IUPAC Name]
(3-CHLOROPHENOXY)ACETICACIDETHYLESTER
(E)-methyl 3-(3-(N-((4'-(dimethylamino)biphenyl-4-yl)methyl)cyclohexanecarboxamido)phenyl)acrylate
[52094-98-1] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00151729 [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: 283.6±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.3±3.0 kJ/mol
    Flash Point: 114.9±19.4 °C
    Index of Refraction: 1.512
    Molar Refractivity: 53.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.77
    ACD/LogD (pH 5.5): 2.85
    ACD/BCF (pH 5.5): 86.59
    ACD/KOC (pH 5.5): 848.13
    ACD/LogD (pH 7.4): 2.85
    ACD/BCF (pH 7.4): 86.59
    ACD/KOC (pH 7.4): 848.13
    Polar Surface Area: 36 Å2
    Polarizability: 21.2±0.5 10-24cm3
    Surface Tension: 38.3±3.0 dyne/cm
    Molar Volume: 178.4±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  279.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00295  (Modified Grain method)
    Subcooled liquid VP: 0.00573 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):  164.6
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  111.74 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.28E-006  atm-m3/mole
   Group Method:   3.46E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.062E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -3.666  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.416
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7690
   Biowin2 (Non-Linear Model)     :   0.9863
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6003  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6788  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7508
   Biowin6 (MITI Non-Linear Model):   0.7752
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3744
 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):  0.764 Pa (0.00573 mm Hg)
  Log Koa (Koawin est  ): 6.416
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.93E-006 
       Octanol/air (Koa) model:  6.4E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000142 
       Mackay model           :  0.000314 
       Octanol/air (Koa) model:  5.12E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.5551 E-12 cm3/molecule-sec
      Half-Life =     0.576 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.917 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000228 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  175.5
      Log Koc:  2.244 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.205E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.908  days   
  Kb Half-Life at pH 7:      19.076  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.418 (BCF = 26.16)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  5.28E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        164  hours   (6.831 days)
    Half-Life from Model Lake :       1911  hours   (79.64 days)

 Removal In Wastewater Treatment:
    Total removal:               4.33  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.93  percent
    Total to Air:                0.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.593           13.8         1000       
   Water     20.8            900          1000       
   Soil      78.4            1.8e+003     1000       
   Sediment  0.277           8.1e+003     0          
     Persistence Time: 975 hr

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