ChemSpider 2D Image | 1,1'-[1,2-Ethanediylbis(oxy-2,1-ethanediyloxy-2,1-phenylene)]diethanone | C22H26O6

1,1'-[1,2-Ethanediylbis(oxy-2,1-ethanediyloxy-2,1-phenylene)]diethanone

  • Molecular FormulaC22H26O6
  • Average mass386.438 Da
  • Monoisotopic mass386.172943 Da
  • ChemSpider ID2030113

More details:

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

1,1'-[1,2-Ethandiylbis(oxy-2,1-ethandiyloxy-2,1-phenylen)]diethanon [German] [ACD/IUPAC Name]
1,1'-[1,2-Ethanediylbis(oxy-2,1-ethanediyloxy-2,1-phenylene)]diethanone [ACD/IUPAC Name]
1,1'-[1,2-Éthanediylbis(oxy-2,1-éthanediyloxy-2,1-phénylène)]diéthanone [French] [ACD/IUPAC Name]
1-[2-(2-{2-[2-(2-Acetyl-phenoxy)-ethoxy]-ethoxy}-ethoxy)-phenyl]-ethanone
Ethanone, 1,1'-[1,2-ethanediylbis(oxy-2,1-ethanediyloxy-2,1-phenylene)]bis- [ACD/Index Name]
1-[2-[2-[2-[2-(2-acetylphenoxy)ethoxy]ethoxy]ethoxy]phenyl]ethanone
106825-26-7 [RN]
AC1MCOQF
AGN-PC-0KKGIW
AKOS000511288
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02495768 [DBID]
ZINC03844440 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 537.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.4±3.0 kJ/mol
    Flash Point: 232.7±30.2 °C
    Index of Refraction: 1.535
    Molar Refractivity: 105.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 0
    ACD/LogP: 2.82
    ACD/LogD (pH 5.5): 2.77
    ACD/BCF (pH 5.5): 75.43
    ACD/KOC (pH 5.5): 768.35
    ACD/LogD (pH 7.4): 2.77
    ACD/BCF (pH 7.4): 75.43
    ACD/KOC (pH 7.4): 768.35
    Polar Surface Area: 71 Å2
    Polarizability: 42.0±0.5 10-24cm3
    Surface Tension: 41.7±3.0 dyne/cm
    Molar Volume: 340.1±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-009  (Modified Grain method)
    Subcooled liquid VP: 8.65E-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):  21.54
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  117.71 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-015  atm-m3/mole
   Group Method:   1.54E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.927E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -13.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.841
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1463
   Biowin2 (Non-Linear Model)     :   0.0032
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1666  (months      )
   Biowin4 (Primary Survey Model) :   3.3805  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5544
   Biowin6 (MITI Non-Linear Model):   0.2777
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8728
 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):  1.15E-005 Pa (8.65E-008 mm Hg)
  Log Koa (Koawin est  ): 15.841
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.26 
       Octanol/air (Koa) model:  1.7E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.904 
       Mackay model           :  0.954 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.4566 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.576 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.929 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  34.7
      Log Koc:  1.540 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.476 (BCF = 2.996)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.474E+011  hours   (3.114E+010 days)
    Half-Life from Model Lake : 8.153E+012  hours   (3.397E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  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       1.25e-007       3.15         1000       
   Water     13.4            1.44e+003    1000       
   Soil      86.5            2.88e+003    1000       
   Sediment  0.145           1.3e+004     0          
     Persistence Time: 2.46e+003 hr

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