ChemSpider 2D Image | TETRAETHYLENE GLYCOL BIS(2-ETHYLHEXANOATE) | C24H46O7

TETRAETHYLENE GLYCOL BIS(2-ETHYLHEXANOATE)

  • Molecular FormulaC24H46O7
  • Average mass446.618 Da
  • Monoisotopic mass446.324341 Da
  • ChemSpider ID26976

More details:

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

14-ethyl-13-oxo-3,6,9,12-tetraoxaoctadec-1-yl 2-ethylhexanoate (non-preferred name)
18268-70-7 [RN]
242-149-6 [EINECS]
Bis(2-éthylhexanoate) d'oxybis(2,1-éthanediyloxy-2,1-éthanediyle) [French] [ACD/IUPAC Name]
hexanoic acid, 2-ethyl-, 3,6,9-trioxaundecane-1,11-diyl ester
Hexanoic acid, 2-ethyl-, oxybis(2,1-ethanediyloxy-2,1-ethanediyl) ester [ACD/Index Name]
Oxybis(2,1-ethandiyloxy-2,1-ethandiyl)-bis(2-ethylhexanoat) [German] [ACD/IUPAC Name]
Oxybis(2,1-ethanediyloxy-2,1-ethanediyl) bis(2-ethylhexanoate) [ACD/IUPAC Name]
TETRAETHYLENE GLYCOL BIS(2-ETHYLHEXANOATE)
((Oxybis(ethane-2,1-diyl))bis(oxy))bis(ethane-2,1-diyl) bis(2-ethylhexanoate)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 499.1±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 208.1±24.6 °C
Index of Refraction: 1.453
Molar Refractivity: 121.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 24
#Rule of 5 Violations: 1
ACD/LogP: 5.21
ACD/LogD (pH 5.5): 5.27
ACD/BCF (pH 5.5): 5922.71
ACD/KOC (pH 5.5): 17456.69
ACD/LogD (pH 7.4): 5.27
ACD/BCF (pH 7.4): 5922.71
ACD/KOC (pH 7.4): 17456.69
Polar Surface Area: 80 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 34.0±3.0 dyne/cm
Molar Volume: 451.5±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) =  5.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-007  (Modified Grain method)
    Subcooled liquid VP: 9.42E-007 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):  0.04411
       log Kow used: 5.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.871 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.23E-011  atm-m3/mole
   Group Method:   8.68E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.038E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.33  (KowWin est)
  Log Kaw used:  -8.594  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.924
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0581
   Biowin2 (Non-Linear Model)     :   0.1449
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0633  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1702  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7663
   Biowin6 (MITI Non-Linear Model):   0.7217
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4616
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000126 Pa (9.42E-007 mm Hg)
  Log Koa (Koawin est  ): 13.924
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0239 
       Octanol/air (Koa) model:  20.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.463 
       Mackay model           :  0.656 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.4593 E-12 cm3/molecule-sec
      Half-Life =     0.183 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.196 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.56 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  174.3
      Log Koc:  2.241 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.141E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.076  years  
  Kb Half-Life at pH 7:      30.758  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.402 (BCF = 252.6)
       log Kow used: 5.33 (estimated)

 Volatilization from Water:
    Henry LC:  8.68E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.426E+010  hours   (5.94E+008 days)
    Half-Life from Model Lake : 1.555E+011  hours   (6.48E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              85.72  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.99  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       2.26e-006       4.39         1000       
   Water     10.6            360          1000       
   Soil      65.4            720          1000       
   Sediment  24              3.24e+003    0          
     Persistence Time: 1.01e+003 hr

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