ChemSpider 2D Image | 1,4-Phenylenebis(methylene) bis(2-ethoxybenzoate) | C26H26O6

1,4-Phenylenebis(methylene) bis(2-ethoxybenzoate)

  • Molecular FormulaC26H26O6
  • Average mass434.481 Da
  • Monoisotopic mass434.172943 Da
  • ChemSpider ID1849106

More details:

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

1,4-Phenylendimethylen-bis(2-ethoxybenzoat) [German] [ACD/IUPAC Name]
1,4-Phenylenebis(methylene) bis(2-ethoxybenzoate) [ACD/IUPAC Name]
Benzoic acid, 2-ethoxy-, 1,4-phenylenebis(methylene) ester [ACD/Index Name]
Bis(2-éthoxybenzoate) de 1,4-phénylènediméthylène [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 579.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.7±3.0 kJ/mol
Flash Point: 248.6±27.4 °C
Index of Refraction: 1.574
Molar Refractivity: 121.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.47
ACD/LogD (pH 5.5): 5.82
ACD/BCF (pH 5.5): 15570.66
ACD/KOC (pH 5.5): 34869.11
ACD/LogD (pH 7.4): 5.82
ACD/BCF (pH 7.4): 15570.66
ACD/KOC (pH 7.4): 34869.11
Polar Surface Area: 71 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 367.6±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) =  6.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-010  (Modified Grain method)
    Subcooled liquid VP: 1.79E-008 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):  0.009045
       log Kow used: 6.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0042033 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.99E-012  atm-m3/mole
   Group Method:   1.23E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.757E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.22  (KowWin est)
  Log Kaw used:  -9.435  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1529
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4032  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8330  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5843
   Biowin6 (MITI Non-Linear Model):   0.4038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2688
 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):  2.39E-006 Pa (1.79E-008 mm Hg)
  Log Koa (Koawin est  ): 15.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26 
       Octanol/air (Koa) model:  1.11E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.1415 E-12 cm3/molecule-sec
      Half-Life =     0.304 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.652 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.056E+005
      Log Koc:  5.024 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.529E-001  L/mol-sec
  Kb Half-Life at pH 8:      31.721  days   
  Kb Half-Life at pH 7:     317.214  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.092 (BCF = 1.235e+004)
       log Kow used: 6.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.922E+007  hours   (4.134E+006 days)
    Half-Life from Model Lake : 1.082E+009  hours   (4.51E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.90  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.12  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       0.00295         7.31         1000       
   Water     2.69            900          1000       
   Soil      45.3            1.8e+003     1000       
   Sediment  52              8.1e+003     0          
     Persistence Time: 3.57e+003 hr

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