ChemSpider 2D Image | 2-(2-{2-[2-Hydroxy-4-(2-methyl-2-propanyl)phenoxy]ethoxy}ethoxy)-4-(2-methyl-2-propanyl)phenol | C24H34O5

2-(2-{2-[2-Hydroxy-4-(2-methyl-2-propanyl)phenoxy]ethoxy}ethoxy)-4-(2-methyl-2-propanyl)phenol

  • Molecular FormulaC24H34O5
  • Average mass402.524 Da
  • Monoisotopic mass402.240631 Da
  • ChemSpider ID3003467

More details:

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

2-(2-{2-[2-Hydroxy-4-(2-methyl-2-propanyl)phenoxy]ethoxy}ethoxy)-4-(2-methyl-2-propanyl)phenol [ACD/IUPAC Name]
2-(2-{2-[2-Hydroxy-4-(2-methyl-2-propanyl)phenoxy]ethoxy}ethoxy)-4-(2-methyl-2-propanyl)phenol [German] [ACD/IUPAC Name]
2-(2-{2-[2-Hydroxy-4-(2-méthyl-2-propanyl)phénoxy]éthoxy}éthoxy)-4-(2-méthyl-2-propanyl)phénol [French] [ACD/IUPAC Name]
Phenol, 4-(1,1-dimethylethyl)-2-[2-[2-[4-(1,1-dimethylethyl)-2-hydroxyphenoxy]ethoxy]ethoxy]- [ACD/Index Name]
292617-94-8 [RN]
4-tert-butyl-2-[2-[2-(4-tert-butyl-2-hydroxyphenoxy)ethoxy]ethoxy]phenol
4-tert-butyl-2-{2-[2-(4-tert-butyl-2-hydroxyphenoxy)ethoxy]ethoxy}phenol

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

ZINC03067676 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 550.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 86.2±3.0 kJ/mol
    Flash Point: 287.0±30.1 °C
    Index of Refraction: 1.540
    Molar Refractivity: 115.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 5.16
    ACD/LogD (pH 5.5): 4.99
    ACD/BCF (pH 5.5): 3636.21
    ACD/KOC (pH 5.5): 12310.84
    ACD/LogD (pH 7.4): 4.98
    ACD/BCF (pH 7.4): 3591.70
    ACD/KOC (pH 7.4): 12160.14
    Polar Surface Area: 68 Å2
    Polarizability: 45.7±0.5 10-24cm3
    Surface Tension: 39.3±3.0 dyne/cm
    Molar Volume: 367.9±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) =  5.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-011  (Modified Grain method)
    Subcooled liquid VP: 9.61E-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):  0.02819
       log Kow used: 5.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.46021 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-015  atm-m3/mole
   Group Method:   1.25E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.010E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.88  (KowWin est)
  Log Kaw used:  -13.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.957
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3361
   Biowin2 (Non-Linear Model)     :   0.0366
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8732  (months      )
   Biowin4 (Primary Survey Model) :   3.1840  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4197
   Biowin6 (MITI Non-Linear Model):   0.0974
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5182
 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):  1.28E-007 Pa (9.61E-010 mm Hg)
  Log Koa (Koawin est  ): 18.957
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.4 
       Octanol/air (Koa) model:  2.22E+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 = 127.4119 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.007 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    :  1.742E+005
      Log Koc:  5.241 

 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 = 3.827 (BCF = 6707)
       log Kow used: 5.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.397E+010  hours   (3.916E+009 days)
    Half-Life from Model Lake : 1.025E+012  hours   (4.272E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              91.57  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.80  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       4.31e-005       2.01         1000       
   Water     2.71            1.44e+003    1000       
   Soil      52.4            2.88e+003    1000       
   Sediment  44.9            1.3e+004     0          
     Persistence Time: 5.02e+003 hr

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