ChemSpider 2D Image | 4-(2-Phenyl-2-propanyl)phenol | C15H16O

4-(2-Phenyl-2-propanyl)phenol

  • Molecular FormulaC15H16O
  • Average mass212.287 Da
  • Monoisotopic mass212.120117 Da
  • ChemSpider ID11249

More details:






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

209-968-0 [EINECS]
4-(2-Phenyl-2-propanyl)phenol [ACD/IUPAC Name]
4-(2-Phenyl-2-propanyl)phenol [German] [ACD/IUPAC Name]
4-(2-Phényl-2-propanyl)phénol [French] [ACD/IUPAC Name]
4-Cumylphenol
599-64-4 [RN]
p-(α-Cumenyl)phenol
p-(α-Cumyl)phenol
Phenol, 4-(1-methyl-1-phenylethyl)- [ACD/Index Name]
More...

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

AI3-08269 [DBID]
BRN 1870517 [DBID]
C14258 [DBID]
C87800_ALDRICH [DBID]
LS-104498 [DBID]
MFCD00002365 [DBID]
NCGC00090941-01 [DBID]
NSC 6237 [DBID]
NSC6237 [DBID]
TimTec1_002380 [DBID]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 338.5±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.5±3.0 kJ/mol
Flash Point: 160.5±11.1 °C
Index of Refraction: 1.573
Molar Refractivity: 66.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.17
ACD/LogD (pH 5.5): 4.30
ACD/BCF (pH 5.5): 1091.93
ACD/KOC (pH 5.5): 5204.01
ACD/LogD (pH 7.4): 4.30
ACD/BCF (pH 7.4): 1091.28
ACD/KOC (pH 7.4): 5200.90
Polar Surface Area: 20 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 201.1±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-005  (Modified Grain method)
    MP  (exp database):  74-76 deg C
    BP  (exp database):  335 deg C
    VP  (exp database):  5.94E-05 mm Hg at 25 deg C
    Subcooled liquid VP: 0.000181 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  43.27
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.519 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.80E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.891E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -5.444  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.564
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7064
   Biowin2 (Non-Linear Model)     :   0.7268
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5963  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4326  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2872
   Biowin6 (MITI Non-Linear Model):   0.1686
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2173
 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):  0.0241 Pa (0.000181 mm Hg)
  Log Koa (Koawin est  ): 9.564
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000124 
       Octanol/air (Koa) model:  0.000899 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00447 
       Mackay model           :  0.00985 
       Octanol/air (Koa) model:  0.0671 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.7519 E-12 cm3/molecule-sec
      Half-Life =     0.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.868 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00716 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.642E+004
      Log Koc:  4.667 

 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 = 2.475 (BCF = 298.4)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  8.8E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9695  hours   (404 days)
    Half-Life from Model Lake : 1.059E+005  hours   (4412 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       0.166           5.74         1000       
   Water     15.1            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  4.72            8.1e+003     0          
     Persistence Time: 1.25e+003 hr




                    

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