ChemSpider 2D Image | 4-(Ethoxymethyl)-2,6-bis(2-methyl-2-propanyl)phenol | C17H28O2

4-(Ethoxymethyl)-2,6-bis(2-methyl-2-propanyl)phenol

  • Molecular FormulaC17H28O2
  • Average mass264.403 Da
  • Monoisotopic mass264.208923 Da
  • ChemSpider ID14756906

More details:






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

4-(Ethoxymethyl)-2,6-bis(2-methyl-2-propanyl)phenol [ACD/IUPAC Name]
4-(Ethoxymethyl)-2,6-bis(2-methyl-2-propanyl)phenol [German] [ACD/IUPAC Name]
4-(Éthoxyméthyl)-2,6-bis(2-méthyl-2-propanyl)phénol [French] [ACD/IUPAC Name]
Phenol, 2,6-bis(1,1-dimethylethyl)-4-(ethoxymethyl)- [ACD/Index Name]
2,6-ditert-butyl-4-(ethoxymethyl)phenol
2,6-Di-tert-butyl-4-(ethoxymethyl)phenol
2,6-Di-tert-butyl-4-ethoxymethyl-phenol
3080-84-0 [RN]
MFCD09908127
MS-20046

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

Density: 1.0±0.1 g/cm3
Boiling Point: 303.7±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.6±3.0 kJ/mol
Flash Point: 98.3±20.7 °C
Index of Refraction: 1.496
Molar Refractivity: 80.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.13
ACD/LogD (pH 5.5): 5.03
ACD/BCF (pH 5.5): 3911.77
ACD/KOC (pH 5.5): 12972.23
ACD/LogD (pH 7.4): 5.03
ACD/BCF (pH 7.4): 3911.62
ACD/KOC (pH 7.4): 12971.72
Polar Surface Area: 29 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 31.2±3.0 dyne/cm
Molar Volume: 276.9±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) =  4.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-005  (Modified Grain method)
    Subcooled liquid VP: 7.32E-005 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):  6.499
       log Kow used: 4.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.711 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.41E-008  atm-m3/mole
   Group Method:   5.11E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.407E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.75  (KowWin est)
  Log Kaw used:  -5.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.332
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0223
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2383  (months      )
   Biowin4 (Primary Survey Model) :   3.1893  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1395
   Biowin6 (MITI Non-Linear Model):   0.0374
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7381
 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):  0.00976 Pa (7.32E-005 mm Hg)
  Log Koa (Koawin est  ): 10.332
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000307 
       Octanol/air (Koa) model:  0.00527 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.011 
       Mackay model           :  0.024 
       Octanol/air (Koa) model:  0.297 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.2042 E-12 cm3/molecule-sec
      Half-Life =     0.366 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.395 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0175 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8238
      Log Koc:  3.916 

 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 = 2.511 (BCF = 324.4)
       log Kow used: 4.75 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.863E+005  hours   (7763 days)
    Half-Life from Model Lake : 2.033E+006  hours   (8.469E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              68.23  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.62  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       0.0193          8.79         1000       
   Water     7.39            1.44e+003    1000       
   Soil      79.7            2.88e+003    1000       
   Sediment  12.9            1.3e+004     0          
     Persistence Time: 3.05e+003 hr




                    

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