ChemSpider 2D Image | 2,4-Bis(2-phenyl-2-propanyl)phenol | C24H26O

2,4-Bis(2-phenyl-2-propanyl)phenol

  • Molecular FormulaC24H26O
  • Average mass330.463 Da
  • Monoisotopic mass330.198364 Da
  • ChemSpider ID68512

More details:

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

1X1&R&R BQ EX1&1&R [WLN]
2,4-Bis(2-phenyl-2-propanyl)phenol [ACD/IUPAC Name]
2,4-Bis(2-phenyl-2-propanyl)phenol [German] [ACD/IUPAC Name]
2,4-Bis(2-phényl-2-propanyl)phénol [French] [ACD/IUPAC Name]
2,4-Bis(2-phenylpropan-2-yl)phenol
2,4-Bis(α,α-dimethylbenzyl)phenol [ACD/IUPAC Name]
2000015 [Beilstein]
220-466-0 [EINECS]
2772-45-4 [RN]
Phenol, 2,4-bis(1-methyl-1-phenylethyl)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9U10Z6U3JP [DBID]
372129_ALDRICH [DBID]
UNII:9U10Z6U3JP [DBID]
UNII-9U10Z6U3JP [DBID]
ZINC02026035 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 441.1±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.5±3.0 kJ/mol
Flash Point: 204.9±12.0 °C
Index of Refraction: 1.579
Molar Refractivity: 104.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.85
ACD/LogD (pH 5.5): 6.57
ACD/BCF (pH 5.5): 58228.14
ACD/KOC (pH 5.5): 89631.91
ACD/LogD (pH 7.4): 6.57
ACD/BCF (pH 7.4): 58200.08
ACD/KOC (pH 7.4): 89588.72
Polar Surface Area: 20 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 39.3±3.0 dyne/cm
Molar Volume: 314.4±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) =  6.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.84E-009  (Modified Grain method)
    Subcooled liquid VP: 1.93E-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):  0.0548
       log Kow used: 6.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0083246 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.634E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.73  (KowWin est)
  Log Kaw used:  -6.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.979
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5943
   Biowin2 (Non-Linear Model)     :   0.3490
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1450  (months      )
   Biowin4 (Primary Survey Model) :   3.1135  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0369
   Biowin6 (MITI Non-Linear Model):   0.0165
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8742
 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):  2.57E-005 Pa (1.93E-007 mm Hg)
  Log Koa (Koawin est  ): 12.979
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.117 
       Octanol/air (Koa) model:  2.34 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.808 
       Mackay model           :  0.903 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.3652 E-12 cm3/molecule-sec
      Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.237 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.856 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.21E+006
      Log Koc:  6.914 

 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 = 4.035 (BCF = 1.084e+004)
       log Kow used: 6.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.713E+004  hours   (3214 days)
    Half-Life from Model Lake : 8.415E+005  hours   (3.506E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.68  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.90  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       0.0316          4.48         1000       
   Water     1.64            1.44e+003    1000       
   Soil      35              2.88e+003    1000       
   Sediment  63.3            1.3e+004     0          
     Persistence Time: 4.83e+003 hr

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