ChemSpider 2D Image | 1,1'-[Oxybis(2,1-ethanediyloxy-2,1-phenylene)]diethanone | C20H22O5

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

  • Molecular FormulaC20H22O5
  • Average mass342.386 Da
  • Monoisotopic mass342.146729 Da
  • ChemSpider ID5643923

More details:

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

1,1'-[Oxybis(2,1-ethandiyloxy-2,1-phenylen)]diethanon [German] [ACD/IUPAC Name]
1,1'-[Oxybis(2,1-ethanediyloxy-2,1-phenylene)]diethanone [ACD/IUPAC Name]
1,1'-[Oxybis(2,1-éthanediyloxy-2,1-phénylène)]diéthanone [French] [ACD/IUPAC Name]
Ethanone, 1,1'-[oxybis(2,1-ethanediyloxy-2,1-phenylene)]bis- [ACD/Index Name]
1-(2-{2-[2-(2-acetylphenoxy)ethoxy]ethoxy}phenyl)ethan-1-one
1-(2-{2-[2-(2-acetylphenoxy)ethoxy]ethoxy}phenyl)ethanone
1,1'-[oxybis(ethane-2,1-diyloxybenzene-2,1-diyl)]diethanone
1,5-bis(2-acetylphenoxy)-3-oxapentane
1-[2-[2-[2-(2-acetylphenoxy)ethoxy]ethoxy]phenyl]ethanone
89579-20-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-638/40907126 [DBID]
MLS000703023 [DBID]
SMR000229707 [DBID]
ZINC04666694 [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: 505.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.5±3.0 kJ/mol
    Flash Point: 221.5±28.8 °C
    Index of Refraction: 1.544
    Molar Refractivity: 94.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.17
    ACD/LogD (pH 5.5): 2.89
    ACD/BCF (pH 5.5): 92.33
    ACD/KOC (pH 5.5): 888.01
    ACD/LogD (pH 7.4): 2.89
    ACD/BCF (pH 7.4): 92.33
    ACD/KOC (pH 7.4): 888.01
    Polar Surface Area: 62 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 41.9±3.0 dyne/cm
    Molar Volume: 300.8±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-008  (Modified Grain method)
    Subcooled liquid VP: 6.55E-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):  23.29
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65.719 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.43E-014  atm-m3/mole
   Group Method:   7.22E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.598E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -11.414  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.304
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5147
   Biowin2 (Non-Linear Model)     :   0.1555
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2727  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4538  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5852
   Biowin6 (MITI Non-Linear Model):   0.3927
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6675
 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):  8.73E-005 Pa (6.55E-007 mm Hg)
  Log Koa (Koawin est  ): 14.304
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0344 
       Octanol/air (Koa) model:  49.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.554 
       Mackay model           :  0.733 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.4410 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.903 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.643 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  101.7
      Log Koc:  2.007 

 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 = 0.688 (BCF = 4.873)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  7.22E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.501E+009  hours   (6.252E+007 days)
    Half-Life from Model Lake : 1.637E+010  hours   (6.82E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       1.47e-005       3.81         1000       
   Water     13.3            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.238           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

    Click to predict properties on the Chemicalize site


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