ChemSpider 2D Image | DIETHYLENE GLYCOL ADIPATE | C10H18O6

DIETHYLENE GLYCOL ADIPATE

  • Molecular FormulaC10H18O6
  • Average mass234.246 Da
  • Monoisotopic mass234.110336 Da
  • ChemSpider ID91180

More details:

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

117197-81-6 [RN]
6-[2-(2-Hydroxyethoxy)ethoxy]-6-oxohexanoic acid [ACD/IUPAC Name]
6-[2-(2-Hydroxyethoxy)ethoxy]-6-oxohexansäure [German] [ACD/IUPAC Name]
Acide 6-[2-(2-hydroxyéthoxy)éthoxy]-6-oxohexanoïque [French] [ACD/IUPAC Name]
DIETHYLENE GLYCOL ADIPATE
Hexanedioic acid, mono[2-(2-hydroxyethoxy)ethyl] ester [ACD/Index Name]
261-541-8 [EINECS]
58984-19-3 [RN]
6-[2-(2-hydroxyethoxy)ethoxy]-6-keto-hexanoic acid
6-[2-(2-hydroxyethoxy)ethoxy]-6-oxo-hexanoic acid
More...

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

6KE5V549E0 [DBID]
UNII:6KE5V549E0 [DBID]
UNII-6KE5V549E0 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 412.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 76.9±6.0 kJ/mol
Flash Point: 158.5±16.7 °C
Index of Refraction: 1.474
Molar Refractivity: 55.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: -0.47
ACD/LogD (pH 5.5): -1.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.48
ACD/LogD (pH 7.4): -2.87
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 93 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 195.6±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) =  -0.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-007  (Modified Grain method)
    Subcooled liquid VP: 1.31E-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):  3.099e+005
       log Kow used: -0.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.018e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-015  atm-m3/mole
   Group Method:   1.07E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.124E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.15  (KowWin est)
  Log Kaw used:  -13.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.877
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6943
   Biowin2 (Non-Linear Model)     :   0.8903
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3376  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2440  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0981
   Biowin6 (MITI Non-Linear Model):   0.9753
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2781
 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):  0.000175 Pa (1.31E-006 mm Hg)
  Log Koa (Koawin est  ): 12.877
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0172 
       Octanol/air (Koa) model:  1.85 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.383 
       Mackay model           :  0.579 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.5784 E-12 cm3/molecule-sec
      Half-Life =     0.435 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.222 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.481 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.365E-001  L/mol-sec
  Kb Half-Life at pH 8:      58.774  days   
  Kb Half-Life at pH 7:       1.609  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-017 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.375E+013  hours   (3.489E+012 days)
    Half-Life from Model Lake : 9.136E+014  hours   (3.807E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       6.44e-010       10.4         1000       
   Water     34.2            208          1000       
   Soil      65.8            416          1000       
   Sediment  0.0595          1.87e+003    0          
     Persistence Time: 388 hr

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