ChemSpider 2D Image | Dimethyl 4,4'-[1,2-ethanediylbis(oxy)]dibenzoate | C18H18O6

Dimethyl 4,4'-[1,2-ethanediylbis(oxy)]dibenzoate

  • Molecular FormulaC18H18O6
  • Average mass330.332 Da
  • Monoisotopic mass330.110352 Da
  • ChemSpider ID70267

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

1,1′-Dimethyl 4,4′-[1,2-ethanediylbis(oxy)]bis[benzoate]
224-117-3 [EINECS]
4,4'-[1,2-Éthanediylbis(oxy)]dibenzoate de diméthyle [French] [ACD/IUPAC Name]
4204-60-8 [RN]
Benzoic acid, 4,4'-[1,2-ethanediylbis(oxy)]bis-, dimethyl ester [ACD/Index Name]
Dimethyl 4,4'-(1,2-ethanediylbis(oxy))bisbenzoate
Dimethyl 4,4'-[1,2-ethanediylbis(oxy)]dibenzoate [ACD/IUPAC Name]
Dimethyl 4,4'-[ethane-1,2-diylbis(oxy)]dibenzoate
Dimethyl-4,4'-[1,2-ethandiylbis(oxy)]dibenzoat [German] [ACD/IUPAC Name]
1,2-Bis(p-carboxyphenoxy)ethane dimethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000534819 [DBID]
SMR000142176 [DBID]
ZINC02838755 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 474.5±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.8±3.0 kJ/mol
Flash Point: 209.2±24.6 °C
Index of Refraction: 1.550
Molar Refractivity: 87.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.08
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 387.25
ACD/KOC (pH 5.5): 2477.94
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 387.25
ACD/KOC (pH 7.4): 2477.94
Polar Surface Area: 71 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 274.1±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-006  (Modified Grain method)
    Subcooled liquid VP: 8.34E-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):  8.728
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.046 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.60E-011  atm-m3/mole
   Group Method:   9.30E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.325E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -8.508  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.988
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2025
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6333  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9833  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9727
   Biowin6 (MITI Non-Linear Model):   0.9157
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6652
 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):  0.00111 Pa (8.34E-006 mm Hg)
  Log Koa (Koawin est  ): 11.988
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0027 
       Octanol/air (Koa) model:  0.239 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0888 
       Mackay model           :  0.178 
       Octanol/air (Koa) model:  0.95 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.2683 E-12 cm3/molecule-sec
      Half-Life =     0.378 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.540 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.133 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  804.8
      Log Koc:  2.906 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.505E-002  L/mol-sec
  Kb Half-Life at pH 8:     320.223  days   
  Kb Half-Life at pH 7:       8.767  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.977 (BCF = 94.87)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  9.3E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.144E+006  hours   (4.768E+004 days)
    Half-Life from Model Lake : 1.248E+007  hours   (5.201E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       0.00746         9.08         1000       
   Water     11.8            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.813           8.1e+003     0          
     Persistence Time: 1.81e+003 hr




                    

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