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

Ethyl (3-chlorophenoxy)acetate

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

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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-(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]
AC1LEFUZ
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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

    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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