ChemSpider 2D Image | MFCD00191382 | C28H38O6

MFCD00191382

  • Molecular FormulaC28H38O6
  • Average mass470.598 Da
  • Monoisotopic mass470.266846 Da
  • ChemSpider ID4320330

More details:

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

4,4'-[1,10-Décanediylbis(oxy)]dibenzoate de diéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4,4'-[1,10-decanediylbis(oxy)]bis-, diethyl ester [ACD/Index Name]
Diethyl 4,4'-[1,10-decanediylbis(oxy)]dibenzoate [ACD/IUPAC Name]
Diethyl 4,4'-[decane-1,10-diylbis(oxy)]dibenzoate
Diethyl-4,4'-[1,10-decandiylbis(oxy)]dibenzoat [German] [ACD/IUPAC Name]
ETHYL 4-((10-(4-(ETHOXYCARBONYL)PHENOXY)DECYL)OXY)BENZOATE
MFCD00191382
[103330-20-7] [RN]
1,10-Bis(p-carbethoxyphenoxy)decane
1,10-Bis[4-(ethoxycarbonyl)phenoxy]decane
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 582.1±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.0±3.0 kJ/mol
    Flash Point: 245.1±23.2 °C
    Index of Refraction: 1.521
    Molar Refractivity: 133.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 19
    #Rule of 5 Violations: 1
    ACD/LogP: 9.10
    ACD/LogD (pH 5.5): 7.58
    ACD/BCF (pH 5.5): 339249.72
    ACD/KOC (pH 5.5): 316460.13
    ACD/LogD (pH 7.4): 7.58
    ACD/BCF (pH 7.4): 339249.72
    ACD/KOC (pH 7.4): 316460.13
    Polar Surface Area: 71 Å2
    Polarizability: 53.0±0.5 10-24cm3
    Surface Tension: 39.8±3.0 dyne/cm
    Molar Volume: 439.2±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) =  8.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-010  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  7.576e-005
       log Kow used: 8.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1022e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-009  atm-m3/mole
   Group Method:   2.68E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.316E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.39  (KowWin est)
  Log Kaw used:  -7.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.668
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1357
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3234  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7809  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0496
   Biowin6 (MITI Non-Linear Model):   0.9328
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9251
 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):  1.44E-006 Pa (1.08E-008 mm Hg)
  Log Koa (Koawin est  ): 15.668
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08 
       Octanol/air (Koa) model:  1.14E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.7620 E-12 cm3/molecule-sec
      Half-Life =     0.224 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.687 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.666E+005
      Log Koc:  5.564 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.459E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.505  years  
  Kb Half-Life at pH 7:      15.054  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.409 (BCF = 25.63)
       log Kow used: 8.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.739E+004  hours   (1975 days)
    Half-Life from Model Lake : 5.172E+005  hours   (2.155E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.06            5.37         1000       
   Water     1.84            900          1000       
   Soil      30.7            1.8e+003     1000       
   Sediment  67.4            8.1e+003     0          
     Persistence Time: 3.27e+003 hr

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