ChemSpider 2D Image | Bis(4-methylphenyl)(phenyl)methanol | C21H20O

Bis(4-methylphenyl)(phenyl)methanol

  • Molecular FormulaC21H20O
  • Average mass288.383 Da
  • Monoisotopic mass288.151428 Da
  • ChemSpider ID205578

More details:

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

Benzenemethanol, 4-methyl-α-(4-methylphenyl)-α-phenyl- [ACD/Index Name]
Bis(4-methylphenyl)(phenyl)methanol [ACD/IUPAC Name]
Bis(4-methylphenyl)(phenyl)methanol [German] [ACD/IUPAC Name]
Bis(4-méthylphényl)(phényl)méthanol [French] [ACD/IUPAC Name]
6266-56-4 [RN]
67258-26-8 [RN]
AC1L5URZ
AC1Q76WI
AGN-PC-0JOC7F
bis(4-methylphenyl)phenylmethanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AR-360/04460031 [DBID]
NSC37206 [DBID]
ZINC04671416 [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: 444.5±14.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 74.0±3.0 kJ/mol
    Flash Point: 172.2±15.9 °C
    Index of Refraction: 1.607
    Molar Refractivity: 90.7±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.51
    ACD/LogD (pH 5.5): 5.26
    ACD/BCF (pH 5.5): 5823.88
    ACD/KOC (pH 5.5): 17247.70
    ACD/LogD (pH 7.4): 5.26
    ACD/BCF (pH 7.4): 5823.87
    ACD/KOC (pH 7.4): 17247.66
    Polar Surface Area: 20 Å2
    Polarizability: 36.0±0.5 10-24cm3
    Surface Tension: 43.9±3.0 dyne/cm
    Molar Volume: 262.8±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) =  5.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.25E-009  (Modified Grain method)
    Subcooled liquid VP: 8.05E-008 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):  0.9799
       log Kow used: 5.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25462 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.646E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.47  (KowWin est)
  Log Kaw used:  -7.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.620
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6637
   Biowin2 (Non-Linear Model)     :   0.5358
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2221  (months      )
   Biowin4 (Primary Survey Model) :   3.1460  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1115
   Biowin6 (MITI Non-Linear Model):   0.0382
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2641
 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):  1.07E-005 Pa (8.05E-008 mm Hg)
  Log Koa (Koawin est  ): 12.620
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.28 
       Octanol/air (Koa) model:  1.02 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.91 
       Mackay model           :  0.957 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.9210 E-12 cm3/molecule-sec
      Half-Life =     0.632 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.585 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.934 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.521E+004
      Log Koc:  4.742 

 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 = 3.515 (BCF = 3277)
       log Kow used: 5.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.747E+005  hours   (2.395E+004 days)
    Half-Life from Model Lake :  6.27E+006  hours   (2.612E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              87.89  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.15  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       0.0455          15.2         1000       
   Water     4.49            1.44e+003    1000       
   Soil      59.1            2.88e+003    1000       
   Sediment  36.3            1.3e+004     0          
     Persistence Time: 3.83e+003 hr

    Click to predict properties on the Chemicalize site


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