ChemSpider 2D Image | 1,3-Phenylenebis(methylene) bis[(4-ethoxyphenoxy)acetate] | C28H30O8

1,3-Phenylenebis(methylene) bis[(4-ethoxyphenoxy)acetate]

  • Molecular FormulaC28H30O8
  • Average mass494.533 Da
  • Monoisotopic mass494.194061 Da
  • ChemSpider ID10921302

More details:

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

1,3-Phenylendimethylen-bis[(4-ethoxyphenoxy)acetat] [German] [ACD/IUPAC Name]
1,3-Phenylenebis(methylene) bis[(4-ethoxyphenoxy)acetate] [ACD/IUPAC Name]
Acetic acid, 2-(4-ethoxyphenoxy)-, 1,3-phenylenebis(methylene) ester [ACD/Index Name]
Bis[(4-éthoxyphénoxy)acétate] de 1,3-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: 621.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.1±3.0 kJ/mol
Flash Point: 263.3±30.2 °C
Index of Refraction: 1.559
Molar Refractivity: 133.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 5.22
ACD/LogD (pH 5.5): 5.02
ACD/BCF (pH 5.5): 3851.36
ACD/KOC (pH 5.5): 12828.51
ACD/LogD (pH 7.4): 5.02
ACD/BCF (pH 7.4): 3851.36
ACD/KOC (pH 7.4): 12828.51
Polar Surface Area: 90 Å2
Polarizability: 52.8±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 412.9±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) =  5.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.61E-012  (Modified Grain method)
    Subcooled liquid VP: 1.11E-009 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):  0.008719
       log Kow used: 5.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00056502 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-013  atm-m3/mole
   Group Method:   3.38E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.680E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.80  (KowWin est)
  Log Kaw used:  -11.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.856
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3881
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1542  (months      )
   Biowin4 (Primary Survey Model) :   3.9006  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8950
   Biowin6 (MITI Non-Linear Model):   0.7992
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6768
 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):  1.48E-007 Pa (1.11E-009 mm Hg)
  Log Koa (Koawin est  ): 16.856
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.3 
       Octanol/air (Koa) model:  1.76E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.1096 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.884 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.125E+006
      Log Koc:  6.051 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.817E+001  L/mol-sec
  Kb Half-Life at pH 8:       6.835  hours  
  Kb Half-Life at pH 7:       2.848  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.763 (BCF = 5789)
       log Kow used: 5.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.056E+009  hours   (2.523E+008 days)
    Half-Life from Model Lake : 6.606E+010  hours   (2.753E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              91.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.32  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       0.000709        3.77         1000       
   Water     2.96            1.44e+003    1000       
   Soil      53.8            2.88e+003    1000       
   Sediment  43.2            1.3e+004     0          
     Persistence Time: 4.84e+003 hr

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