ChemSpider 2D Image | 1,1'-[Oxybis(2,1-ethanediyloxy)]bis(2,4,6-trimethylbenzene) | C22H30O3

1,1'-[Oxybis(2,1-ethanediyloxy)]bis(2,4,6-trimethylbenzene)

  • Molecular FormulaC22H30O3
  • Average mass342.472 Da
  • Monoisotopic mass342.219482 Da
  • ChemSpider ID3360053

More details:

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

1,1'-[Oxybis(2,1-ethandiyloxy)]bis(2,4,6-trimethylbenzol) [German] [ACD/IUPAC Name]
1,1'-[Oxybis(2,1-ethanediyloxy)]bis(2,4,6-trimethylbenzene) [ACD/IUPAC Name]
1,1'-[Oxybis(2,1-éthanediyloxy)]bis(2,4,6-triméthylbenzène) [French] [ACD/IUPAC Name]
Benzene, 1,1'-[oxybis(2,1-ethanediyloxy)]bis[2,4,6-trimethyl- [ACD/Index Name]
1,3,5-trimethyl-2-[2-[2-(2,4,6-trimethylphenoxy)ethoxy]ethoxy]benzene
2-{2-[2-(mesityloxy)ethoxy]ethoxy}-1,3,5-trimethylbenzene
518028-52-9 [RN]
AC1N5NJU
AGN-PC-0L663J
MCULE-7070140695
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/41721883 [DBID]
ZINC04472850 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 467.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.1±3.0 kJ/mol
    Flash Point: 160.0±26.0 °C
    Index of Refraction: 1.531
    Molar Refractivity: 103.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.44
    ACD/LogD (pH 5.5): 5.74
    ACD/BCF (pH 5.5): 13589.56
    ACD/KOC (pH 5.5): 31632.71
    ACD/LogD (pH 7.4): 5.74
    ACD/BCF (pH 7.4): 13589.56
    ACD/KOC (pH 7.4): 31632.71
    Polar Surface Area: 28 Å2
    Polarizability: 41.1±0.5 10-24cm3
    Surface Tension: 35.9±3.0 dyne/cm
    Molar Volume: 335.4±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) =  6.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.91E-008  (Modified Grain method)
    Subcooled liquid VP: 2.3E-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):  0.01039
       log Kow used: 6.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0051952 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.14E-008  atm-m3/mole
   Group Method:   2.62E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.298E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.82  (KowWin est)
  Log Kaw used:  -5.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.497
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8290
   Biowin2 (Non-Linear Model)     :   0.9356
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8683  (months      )
   Biowin4 (Primary Survey Model) :   3.0869  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5645
   Biowin6 (MITI Non-Linear Model):   0.3140
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5735
 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):  0.000307 Pa (2.3E-006 mm Hg)
  Log Koa (Koawin est  ): 12.497
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00978 
       Octanol/air (Koa) model:  0.771 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.261 
       Mackay model           :  0.439 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.8636 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.444 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.35 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.453E+004
      Log Koc:  4.390 

 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 = 4.548 (BCF = 3.533e+004)
       log Kow used: 6.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       4137  hours   (172.4 days)
    Half-Life from Model Lake : 4.529E+004  hours   (1887 days)

 Removal In Wastewater Treatment:
    Total removal:              93.75  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.97  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       0.0273          2.89         1000       
   Water     1.65            1.44e+003    1000       
   Soil      31.9            2.88e+003    1000       
   Sediment  66.5            1.3e+004     0          
     Persistence Time: 4.58e+003 hr

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