ChemSpider 2D Image | Diethyl 2,2'-[3,4-hexanediylbis(4,1-phenyleneoxy)]diacetate | C26H34O6

Diethyl 2,2'-[3,4-hexanediylbis(4,1-phenyleneoxy)]diacetate

  • Molecular FormulaC26H34O6
  • Average mass442.545 Da
  • Monoisotopic mass442.235535 Da
  • ChemSpider ID203090

More details:

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

2,2'-[3,4-Hexanediylbis(4,1-phénylèneoxy)]diacétate de diéthyle [French] [ACD/IUPAC Name]
Acetic acid, 2,2'-[(1,2-diethyl-1,2-ethanediyl)bis(4,1-phenyleneoxy)]bis-, diethyl ester [ACD/Index Name]
Diethyl 2,2'-[3,4-hexanediylbis(4,1-phenyleneoxy)]diacetate [ACD/IUPAC Name]
Diethyl-2,2'-[3,4-hexandiylbis(4,1-phenylenoxy)]diacetat [German] [ACD/IUPAC Name]
6325-61-7 [RN]
70682-80-3 [RN]
Diethyl 2,2'-((hexane-3,4-diylbis(4,1-phenylene))bis(oxy))diacetate
DIETHYL 2,2'-[HEXANE-3,4-DIYLBIS(BENZENE-4,1-DIYLOXY)]DIACETATE

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

NSC30981 [DBID]
NSC30989 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 522.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.6±3.0 kJ/mol
Flash Point: 221.2±30.2 °C
Index of Refraction: 1.523
Molar Refractivity: 123.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 5.90
ACD/LogD (pH 5.5): 5.65
ACD/BCF (pH 5.5): 11563.12
ACD/KOC (pH 5.5): 28179.79
ACD/LogD (pH 7.4): 5.65
ACD/BCF (pH 7.4): 11563.12
ACD/KOC (pH 7.4): 28179.79
Polar Surface Area: 71 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 39.5±3.0 dyne/cm
Molar Volume: 404.5±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) =  6.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.75E-009  (Modified Grain method)
    Subcooled liquid VP: 9.4E-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):  0.002682
       log Kow used: 6.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0010756 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.47E-009  atm-m3/mole
   Group Method:   4.06E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.142E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.78  (KowWin est)
  Log Kaw used:  -6.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.628
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2584
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2357  (months      )
   Biowin4 (Primary Survey Model) :   3.6843  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8178
   Biowin6 (MITI Non-Linear Model):   0.8066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4473
 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):  1.25E-005 Pa (9.4E-008 mm Hg)
  Log Koa (Koawin est  ): 13.628
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.239 
       Octanol/air (Koa) model:  10.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.896 
       Mackay model           :  0.95 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.1127 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.912 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.923 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.311E+004
      Log Koc:  4.969 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.411E+000  L/mol-sec
  Kb Half-Life at pH 8:      22.891  hours  
  Kb Half-Life at pH 7:       9.538  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.522 (BCF = 3.326e+004)
       log Kow used: 6.78 (estimated)

 Volatilization from Water:
    Henry LC:  3.47E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.55E+005  hours   (1.479E+004 days)
    Half-Life from Model Lake : 3.872E+006  hours   (1.614E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.72  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.94  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       0.0241          3.83         1000       
   Water     1.58            1.44e+003    1000       
   Soil      35.8            2.88e+003    1000       
   Sediment  62.6            1.3e+004     0          
     Persistence Time: 4.96e+003 hr

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