ChemSpider 2D Image | 2,2'-[Oxybis(2,1-ethanediyloxy-2,1-ethanediyloxy)]diphenol | C20H26O7

2,2'-[Oxybis(2,1-ethanediyloxy-2,1-ethanediyloxy)]diphenol

  • Molecular FormulaC20H26O7
  • Average mass378.416 Da
  • Monoisotopic mass378.167847 Da
  • ChemSpider ID4046252

More details:






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

2,2'-[Oxybis(2,1-ethandiyloxy-2,1-ethandiyloxy)]diphenol [German] [ACD/IUPAC Name]
2,2'-[Oxybis(2,1-ethanediyloxy-2,1-ethanediyloxy)]diphenol [ACD/IUPAC Name]
2,2'-[Oxybis(2,1-éthanediyloxy-2,1-éthanediyloxy)]diphénol [French] [ACD/IUPAC Name]
2,2'-[oxybis(ethane-2,1-diyloxyethane-2,1-diyloxy)]diphenol
Phenol, 2,2'-[oxybis(2,1-ethanediyloxy-2,1-ethanediyloxy)]bis- [ACD/Index Name]
1,11-bis-(o-hydroxyphenoxy)-3,6,9-trioxaundecane
2-[2-[2-[2-[2-(2-hydroxyphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenol
68822-98-0 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 551.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.3±3.0 kJ/mol
Flash Point: 287.1±30.1 °C
Index of Refraction: 1.555
Molar Refractivity: 100.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 1.07
ACD/LogD (pH 5.5): 1.28
ACD/BCF (pH 5.5): 5.56
ACD/KOC (pH 5.5): 118.79
ACD/LogD (pH 7.4): 1.28
ACD/BCF (pH 7.4): 5.48
ACD/KOC (pH 7.4): 117.23
Polar Surface Area: 87 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 47.7±3.0 dyne/cm
Molar Volume: 313.3±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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.96E-012  (Modified Grain method)
    Subcooled liquid VP: 9.05E-010 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):  213.2
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3371 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.44E-020  atm-m3/mole
   Group Method:   1.20E-020  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.326E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -17.517  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.027
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0207
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3334  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5062  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5707
   Biowin6 (MITI Non-Linear Model):   0.3316
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0263
 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):  1.21E-007 Pa (9.05E-010 mm Hg)
  Log Koa (Koawin est  ): 19.027
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.9 
       Octanol/air (Koa) model:  2.61E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.9991 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.126 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  398.7
      Log Koc:  2.601 

 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 = 0.463 (BCF = 2.906)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-020 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.491E+016  hours   (3.955E+015 days)
    Half-Life from Model Lake : 1.035E+018  hours   (4.314E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       1.86e-010       2.25         1000       
   Water     32.7            900          1000       
   Soil      67.2            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.19e+003 hr




                    

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