ChemSpider 2D Image | 2-[2-(2-hydroxyphenoxy)ethoxy]phenol | C14H14O4

2-[2-(2-hydroxyphenoxy)ethoxy]phenol

  • Molecular FormulaC14H14O4
  • Average mass246.259 Da
  • Monoisotopic mass246.089203 Da
  • ChemSpider ID4343805

More details:

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

2,2'-[1,2-Ethandiylbis(oxy)]diphenol [German] [ACD/IUPAC Name]
2,2'-[1,2-Ethanediylbis(oxy)]diphenol [ACD/IUPAC Name]
2,2'-[1,2-Éthanediylbis(oxy)]diphénol [French] [ACD/IUPAC Name]
2,2'-[ethane-1,2-diylbis(oxy)]diphenol
2-[2-(2-hydroxyphenoxy)ethoxy]phenol
20115-81-5 [RN]
Phenol, 2,2'-[1,2-ethanediylbis(oxy)]bis- [ACD/Index Name]
Phenol, 2-{2-(2-hydroxyphenoxy)ethoxy}
[20115-81-5] [RN]
1,2-BIS(2-HYDROXYPHENOXY)ETHANE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02030380 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 434.8±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.8±3.0 kJ/mol
    Flash Point: 216.8±24.6 °C
    Index of Refraction: 1.609
    Molar Refractivity: 67.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.92
    ACD/LogD (pH 5.5): 2.15
    ACD/BCF (pH 5.5): 25.25
    ACD/KOC (pH 5.5): 350.99
    ACD/LogD (pH 7.4): 2.14
    ACD/BCF (pH 7.4): 24.90
    ACD/KOC (pH 7.4): 346.11
    Polar Surface Area: 59 Å2
    Polarizability: 26.8±0.5 10-24cm3
    Surface Tension: 52.6±3.0 dyne/cm
    Molar Volume: 195.2±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.35E-008  (Modified Grain method)
    Subcooled liquid VP: 9.79E-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):  252
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  548.92 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-014  atm-m3/mole
   Group Method:   1.23E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.879E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -12.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.422
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1257
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6515  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7261  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6630
   Biowin6 (MITI Non-Linear Model):   0.7024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6421
 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):  0.000131 Pa (9.79E-007 mm Hg)
  Log Koa (Koawin est  ): 14.422
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.023 
       Octanol/air (Koa) model:  64.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.454 
       Mackay model           :  0.648 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.9523 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.784 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.551 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.002E+004
      Log Koc:  4.001 

 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 = 1.097 (BCF = 12.51)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  7.47E+008  hours   (3.112E+007 days)
    Half-Life from Model Lake : 8.149E+009  hours   (3.395E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.69  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  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       2.12e-005       3.57         1000       
   Water     17.9            900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  0.11            8.1e+003     0          
     Persistence Time: 1.58e+003 hr

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