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Search term: MF = 'C_{28}H_{30}O_{8}'

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

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

  • Molecular FormulaC28H30O8
  • Average mass494.533 Da
  • Monoisotopic mass494.194061 Da
  • ChemSpider ID3565652

More details:






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

1,4-Phenylendimethylen-bis[(3,4-dimethoxyphenyl)acetat] [German] [ACD/IUPAC Name]
1,4-Phenylenebis(methylene) bis[(3,4-dimethoxyphenyl)acetate] [ACD/IUPAC Name]
Benzeneacetic acid, 3,4-dimethoxy-, 1,4-phenylenebis(methylene) ester [ACD/Index Name]
Bis[(3,4-diméthoxyphényl)acétate] de 1,4-phénylènediméthylène [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 605.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.0±3.0 kJ/mol
Flash Point: 256.5±30.2 °C
Index of Refraction: 1.562
Molar Refractivity: 133.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 4.75
ACD/LogD (pH 5.5): 4.69
ACD/BCF (pH 5.5): 2160.99
ACD/KOC (pH 5.5): 8482.83
ACD/LogD (pH 7.4): 4.69
ACD/BCF (pH 7.4): 2160.99
ACD/KOC (pH 7.4): 8482.83
Polar Surface Area: 90 Å2
Polarizability: 53.1±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 412.5±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) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.62E-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):  0.05335
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00059618 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.075E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -12.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.786
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4974
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0045  (months      )
   Biowin4 (Primary Survey Model) :   3.7636  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5703
   Biowin6 (MITI Non-Linear Model):   0.3127
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3610
 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  ): 17.786
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.3 
       Octanol/air (Koa) model:  1.5E+005 
   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 =  74.4955 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.723 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    :  9.921E+005
      Log Koc:  5.997 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.357E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.912  days   
  Kb Half-Life at pH 7:      59.122  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.053 (BCF = 1131)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.97E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.384E+011  hours   (1.827E+010 days)
    Half-Life from Model Lake : 4.782E+012  hours   (1.993E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              73.16  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.52  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       1.48e-005       3.45         1000       
   Water     6.63            1.44e+003    1000       
   Soil      78.2            2.88e+003    1000       
   Sediment  15.2            1.3e+004     0          
     Persistence Time: 3.36e+003 hr




                    

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