ChemSpider 2D Image | 4,4'-[1,3-Propanediylbis(oxy)]bis[2,6-bis(2-methyl-2-propanyl)phenol] | C31H48O4

4,4'-[1,3-Propanediylbis(oxy)]bis[2,6-bis(2-methyl-2-propanyl)phenol]

  • Molecular FormulaC31H48O4
  • Average mass484.710 Da
  • Monoisotopic mass484.355255 Da
  • ChemSpider ID117103

More details:

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

4,4'-[1,3-Propandiylbis(oxy)]bis[2,6-bis(2-methyl-2-propanyl)phenol] [German] [ACD/IUPAC Name]
4,4'-[1,3-Propanediylbis(oxy)]bis[2,6-bis(2-methyl-2-propanyl)phenol] [ACD/IUPAC Name]
4,4'-[1,3-Propanediylbis(oxy)]bis[2,6-bis(2-méthyl-2-propanyl)phénol] [French] [ACD/IUPAC Name]
Phenol, 4,4'-[1,3-propanediylbis(oxy)]bis[2,6-bis(1,1-dimethylethyl)- [ACD/Index Name]
144583-97-1 [RN]
Bis(3,5-diterbutyl-4-hydroxyphenylether)propane
BM 15.0639
BM-15.0639

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

Density: 1.0±0.1 g/cm3
Boiling Point: 544.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.3±3.0 kJ/mol
Flash Point: 282.8±30.1 °C
Index of Refraction: 1.521
Molar Refractivity: 145.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 9.36
ACD/LogD (pH 5.5): 8.97
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1807795.13
ACD/LogD (pH 7.4): 8.97
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1807785.25
Polar Surface Area: 59 Å2
Polarizability: 57.8±0.5 10-24cm3
Surface Tension: 34.3±3.0 dyne/cm
Molar Volume: 478.5±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) =  9.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.61E-013  (Modified Grain method)
    Subcooled liquid VP: 4.23E-011 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):  4.09e-005
       log Kow used: 9.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2777e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-012  atm-m3/mole
   Group Method:   3.97E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.070E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.28  (KowWin est)
  Log Kaw used:  -10.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.600
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2765
   Biowin2 (Non-Linear Model)     :   0.0115
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2760  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7683  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2455
   Biowin6 (MITI Non-Linear Model):   0.0141
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2420
 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):  5.64E-009 Pa (4.23E-011 mm Hg)
  Log Koa (Koawin est  ): 19.600
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  532 
       Octanol/air (Koa) model:  9.77E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 161.9754 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.792 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.995E+007
      Log Koc:  7.698 

 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 = 1.243 (BCF = 17.5)
       log Kow used: 9.28 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.247E+007  hours   (1.353E+006 days)
    Half-Life from Model Lake : 3.542E+008  hours   (1.476E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00638         1.58         1000       
   Water     0.737           4.32e+003    1000       
   Soil      40.4            8.64e+003    1000       
   Sediment  58.9            3.89e+004    0          
     Persistence Time: 1.09e+004 hr

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