ChemSpider 2D Image | 2,4,6-Tris(2-phenyl-2-propanyl)phenol | C33H36O

2,4,6-Tris(2-phenyl-2-propanyl)phenol

  • Molecular FormulaC33H36O
  • Average mass448.638 Da
  • Monoisotopic mass448.276611 Da
  • ChemSpider ID551024

More details:

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

2,4,6-tris(1-methyl-1-phenylethyl)phenol
2,4,6-Tris(2-phenyl-2-propanyl)phenol [German] [ACD/IUPAC Name]
2,4,6-Tris(2-phenyl-2-propanyl)phenol [ACD/IUPAC Name]
2,4,6-Tris(2-phényl-2-propanyl)phénol [French] [ACD/IUPAC Name]
2,4,6-Tris(2-phenylpropan-2-yl)phenol
250-325-9 [EINECS]
30748-85-7 [RN]
Phenol, 2,4,6-tris(1-methyl-1-phenylethyl)- [ACD/Index Name]
2,4,6-tri(??,??-dimethyl-benzyl) phenol
2,4,6-Tri(dimethylbenzyl)phenol

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

ZINC01782972 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 518.3±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 235.2±13.4 °C
Index of Refraction: 1.581
Molar Refractivity: 142.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 9.54
ACD/LogD (pH 5.5): 9.33
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2839231.50
ACD/LogD (pH 7.4): 9.33
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2838125.25
Polar Surface Area: 20 Å2
Polarizability: 56.5±0.5 10-24cm3
Surface Tension: 39.1±3.0 dyne/cm
Molar Volume: 427.7±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) =  8.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-012  (Modified Grain method)
    Subcooled liquid VP: 2.25E-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):  0.000322
       log Kow used: 8.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5697e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.383E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.49  (KowWin est)
  Log Kaw used:  -7.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.542
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4822
   Biowin2 (Non-Linear Model)     :   0.0975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6938  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7945  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2134
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5311
 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):  3E-008 Pa (2.25E-010 mm Hg)
  Log Koa (Koawin est  ): 15.542
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  100 
       Octanol/air (Koa) model:  855 
   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 =  28.3852 E-12 cm3/molecule-sec
      Half-Life =     0.377 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.522 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    :  1.452E+009
      Log Koc:  9.162 

 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 = 2.313 (BCF = 205.7)
       log Kow used: 8.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.715E+005  hours   (2.381E+004 days)
    Half-Life from Model Lake : 6.235E+006  hours   (2.598E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0243          9.04         1000       
   Water     0.7             4.32e+003    1000       
   Soil      43.6            8.64e+003    1000       
   Sediment  55.7            3.89e+004    0          
     Persistence Time: 1.17e+004 hr

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