ChemSpider 2D Image | 2-Ethoxy-4-formylphenyl 2,4-dichlorobenzoate | C16H12Cl2O4

2-Ethoxy-4-formylphenyl 2,4-dichlorobenzoate

  • Molecular FormulaC16H12Cl2O4
  • Average mass339.170 Da
  • Monoisotopic mass338.011261 Da
  • ChemSpider ID701422

More details:

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

2,4-Dichlorobenzoate de 2-éthoxy-4-formylphényle [French] [ACD/IUPAC Name]
2-Ethoxy-4-formylphenyl 2,4-dichlorobenzoate [ACD/IUPAC Name]
2-Ethoxy-4-formylphenyl-2,4-dichlorbenzoat [German] [ACD/IUPAC Name]
444110-64-9 [RN]
Benzoic acid, 2,4-dichloro-, 2-ethoxy-4-formylphenyl ester [ACD/Index Name]
(2-ethoxy-4-formylphenyl) 2,4-dichlorobenzoate
2,4-Dichloro-benzoic acid 2-ethoxy-4-formyl-phenyl ester
2-ethoxy-4-formylphenyl2,4-dichlorobenzoate
VS-03830

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

MFCD03422508 [DBID]
ZINC00309228 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 520.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.3±3.0 kJ/mol
    Flash Point: 208.8±29.1 °C
    Index of Refraction: 1.605
    Molar Refractivity: 85.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.72
    ACD/LogD (pH 5.5): 4.53
    ACD/BCF (pH 5.5): 1633.41
    ACD/KOC (pH 5.5): 6942.74
    ACD/LogD (pH 7.4): 4.53
    ACD/BCF (pH 7.4): 1633.41
    ACD/KOC (pH 7.4): 6942.74
    Polar Surface Area: 53 Å2
    Polarizability: 34.0±0.5 10-24cm3
    Surface Tension: 48.8±3.0 dyne/cm
    Molar Volume: 248.9±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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-007  (Modified Grain method)
    Subcooled liquid VP: 2.4E-006 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):  0.8111
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7523 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.502E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -7.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.869
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8120
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1408  (months      )
   Biowin4 (Primary Survey Model) :   3.5304  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7649
   Biowin6 (MITI Non-Linear Model):   0.4945
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1222
 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):  0.00032 Pa (2.4E-006 mm Hg)
  Log Koa (Koawin est  ): 11.869
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00937 
       Octanol/air (Koa) model:  0.182 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.253 
       Mackay model           :  0.429 
       Octanol/air (Koa) model:  0.936 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.9426 E-12 cm3/molecule-sec
      Half-Life =     0.335 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.018 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.341 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1198
      Log Koc:  3.079 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.621E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.736  days   
  Kb Half-Life at pH 7:      17.361  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.860 (BCF = 724.1)
       log Kow used: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.814E+005  hours   (3.256E+004 days)
    Half-Life from Model Lake : 8.524E+006  hours   (3.552E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              62.16  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.60  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00801         8.04         1000       
   Water     7.56            1.44e+003    1000       
   Soil      82.6            2.88e+003    1000       
   Sediment  9.85            1.3e+004     0          
     Persistence Time: 3.07e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement