ChemSpider 2D Image | Ethyl 4-chlorobenzoylformate | C10H9ClO3

Ethyl 4-chlorobenzoylformate

  • Molecular FormulaC10H9ClO3
  • Average mass212.630 Da
  • Monoisotopic mass212.024017 Da
  • ChemSpider ID2039571

More details:

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

(4-Chlorophényl)(oxo)acétate d'éthyle [French] [ACD/IUPAC Name]
34966-48-8 [RN]
Benzeneacetic acid, 4-chloro-α-oxo-, ethyl ester [ACD/Index Name]
Ethyl (4-chlorophenyl)(oxo)acetate [ACD/IUPAC Name]
ethyl 2-(4-chlorophenyl)-2-oxoacetate
Ethyl 4-chlorobenzoylformate
Ethyl-(4-chlorphenyl)(oxo)acetat [German] [ACD/IUPAC Name]
MFCD01319615 [MDL number]
(4-CHLOROPHENYL)GLYOXYLIC ACID ETHYL ESTER
(4-chlorophenyl)oxoacetic acid ethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZINC02245430 [DBID]
  • Experimental Physico-chemical Properties

    • Experimental Boiling Point:

      85 ° / 0.1 mm (379.1235 °C / 760 mmHg) Oakwood
      85 °C / 0.1 mm (379.1235 °C / 760 mmHg) Oakwood
      85 °C / 0.1 mm (379.1235 °C / 760 mmHg) Oakwood 023029

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

Density: 1.3±0.1 g/cm3
Boiling Point: 305.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.6±3.0 kJ/mol
Flash Point: 129.1±22.2 °C
Index of Refraction: 1.529
Molar Refractivity: 52.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.57
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 36.12
ACD/KOC (pH 5.5): 453.54
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 36.12
ACD/KOC (pH 7.4): 453.54
Polar Surface Area: 43 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 169.4±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  74.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000931  (Modified Grain method)
    Subcooled liquid VP: 0.00272 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):  215.6
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  288.64 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.208E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -5.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.885
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6381
   Biowin2 (Non-Linear Model)     :   0.8863
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6629  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6046  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5122
   Biowin6 (MITI Non-Linear Model):   0.3879
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1704
 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):  0.363 Pa (0.00272 mm Hg)
  Log Koa (Koawin est  ): 7.885
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.27E-006 
       Octanol/air (Koa) model:  1.88E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000299 
       Mackay model           :  0.000661 
       Octanol/air (Koa) model:  0.0015 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.9121 E-12 cm3/molecule-sec
      Half-Life =     3.673 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    44.076 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00048 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  57.26
      Log Koc:  1.758 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.322 (BCF = 20.97)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6279  hours   (261.6 days)
    Half-Life from Model Lake : 6.862E+004  hours   (2859 days)

 Removal In Wastewater Treatment:
    Total removal:               3.53  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.681           88.2         1000       
   Water     17.5            900          1000       
   Soil      81.7            1.8e+003     1000       
   Sediment  0.183           8.1e+003     0          
     Persistence Time: 1.34e+003 hr

Click to predict properties on the Chemicalize site


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