ChemSpider 2D Image | Ethyl (3-chlorophenyl)acetate | C10H11ClO2

Ethyl (3-chlorophenyl)acetate

  • Molecular FormulaC10H11ClO2
  • Average mass198.646 Da
  • Monoisotopic mass198.044754 Da
  • ChemSpider ID6366757

More details:

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

(3-Chlorophényl)acétate d'éthyle [French] [ACD/IUPAC Name]
14062-29-4 [RN]
Benzeneacetic acid, 3-chloro-, ethyl ester [ACD/Index Name]
Ethyl (3-chlorophenyl)acetate [ACD/IUPAC Name]
Ethyl-(3-chlorphenyl)acetat [German] [ACD/IUPAC Name]
m-Chloro Phenylacetic Acid Ethyl Ester
(3-Chlorophenyl)acetic acid ethyl ester
(3-Chloro-phenyl)-acetic acid ethyl ester
[14062-29-4] [RN]
14062-24-9 [RN]
More...

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

CCRIS 4693 [DBID]
ZINC06731809 [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: 258.4±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.6±3.0 kJ/mol
    Flash Point: 118.3±15.8 °C
    Index of Refraction: 1.518
    Molar Refractivity: 51.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.09
    ACD/LogD (pH 5.5): 3.03
    ACD/BCF (pH 5.5): 117.41
    ACD/KOC (pH 5.5): 1054.65
    ACD/LogD (pH 7.4): 3.03
    ACD/BCF (pH 7.4): 117.41
    ACD/KOC (pH 7.4): 1054.65
    Polar Surface Area: 26 Å2
    Polarizability: 20.5±0.5 10-24cm3
    Surface Tension: 38.1±3.0 dyne/cm
    Molar Volume: 170.7±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  262.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0101  (Modified Grain method)
    Subcooled liquid VP: 0.0139 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):  79.62
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65.551 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.316E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -3.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.465
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6994
   Biowin2 (Non-Linear Model)     :   0.9442
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6189  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5562  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4981
   Biowin6 (MITI Non-Linear Model):   0.4558
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0486
 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):  1.85 Pa (0.0139 mm Hg)
  Log Koa (Koawin est  ): 6.465
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.62E-006 
       Octanol/air (Koa) model:  7.16E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.85E-005 
       Mackay model           :  0.000129 
       Octanol/air (Koa) model:  5.73E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.2263 E-12 cm3/molecule-sec
      Half-Life =     2.531 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.370 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.4E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  418.4
      Log Koc:  2.622 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.026E-001  L/mol-sec
  Kb Half-Life at pH 8:      39.599  days   
  Kb Half-Life at pH 7:       1.084  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.777 (BCF = 59.8)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       60.8  hours   (2.534 days)
    Half-Life from Model Lake :      781.5  hours   (32.56 days)

 Removal In Wastewater Treatment:
    Total removal:               8.75  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.89  percent
    Total to Air:                0.72  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.59            60.7         1000       
   Water     17.9            900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  0.672           8.1e+003     0          
     Persistence Time: 1.04e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement