ChemSpider 2D Image | ETHYL 3,4-DICHLOROPHENYLACETATE | C10H10Cl2O2

ETHYL 3,4-DICHLOROPHENYLACETATE

  • Molecular FormulaC10H10Cl2O2
  • Average mass233.091 Da
  • Monoisotopic mass232.005783 Da
  • ChemSpider ID2019062

More details:

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

(3,4-Dichlorophényl)acétate d'éthyle [French] [ACD/IUPAC Name]
6725-45-7 [RN]
Benzeneacetic acid, 3,4-dichloro-, ethyl ester [ACD/Index Name]
Ethyl (3,4-dichlorophenyl)acetate [ACD/IUPAC Name]
ETHYL 3,4-DICHLOROPHENYLACETATE
Ethyl-(3,4-dichlorphenyl)acetat [German] [ACD/IUPAC Name]
[6725-45-7] [RN]
3,4-Dichlorophenyl butyrate [ACD/IUPAC Name]
3,4-Dichlorophenylacetic acid ethyl ester
BENZENEACETIC ACID,3,4-DICHLORO-, ETHYL ESTER
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZINC02570686 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 291.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.0±3.0 kJ/mol
Flash Point: 116.5±22.2 °C
Index of Refraction: 1.532
Molar Refractivity: 56.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 522.24
ACD/KOC (pH 5.5): 3069.42
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 522.24
ACD/KOC (pH 7.4): 3069.42
Polar Surface Area: 26 Å2
Polarizability: 22.5±0.5 10-24cm3
Surface Tension: 40.2±3.0 dyne/cm
Molar Volume: 182.6±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  288.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00138  (Modified Grain method)
    Subcooled liquid VP: 0.00358 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):  14.77
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.636 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.866E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -3.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.236
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5006
   Biowin2 (Non-Linear Model)     :   0.5804
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3362  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3412  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3935
   Biowin6 (MITI Non-Linear Model):   0.1808
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2583
 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):  0.477 Pa (0.00358 mm Hg)
  Log Koa (Koawin est  ): 7.236
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.28E-006 
       Octanol/air (Koa) model:  4.23E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000227 
       Mackay model           :  0.000503 
       Octanol/air (Koa) model:  0.000338 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.6155 E-12 cm3/molecule-sec
      Half-Life =     4.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    49.074 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000365 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  691.8
      Log Koc:  2.840 

 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 = 2.273 (BCF = 187.5)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      88.34  hours   (3.681 days)
    Half-Life from Model Lake :       1092  hours   (45.49 days)

 Removal In Wastewater Treatment:
    Total removal:              24.48  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.78  percent
    Total to Air:                0.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.8             98.1         1000       
   Water     16.6            900          1000       
   Soil      78.7            1.8e+003     1000       
   Sediment  2.83            8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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