ChemSpider 2D Image | benzopinacolone | C26H20O

benzopinacolone

  • Molecular FormulaC26H20O
  • Average mass348.436 Da
  • Monoisotopic mass348.151428 Da
  • ChemSpider ID61364

More details:



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

2,2,2-Triphenylacetophenone
466-37-5 [RN]
Acetophenone, 2,2,2-triphenyl-
benzopinacolone
Ethanone, 1,2,2,2-tetraphenyl- [ACD/Index Name]
Ethanone, tetraphenyl-
Tetraphenylethanon [German] [ACD/IUPAC Name]
Tetraphenylethanone [ACD/IUPAC Name]
Tétraphényléthanone [French] [ACD/IUPAC Name]
1,2,2,2-Tetraphenyl-1-ethanone
More...

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

216690_ALDRICH [DBID]
AI3-18040 [DBID]
NSC194 [DBID]
NSC2820 [DBID]
ZINC03861523 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 498.4±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 216.3±15.1 °C
Index of Refraction: 1.625
Molar Refractivity: 109.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.25
ACD/LogD (pH 5.5): 6.07
ACD/BCF (pH 5.5): 24062.01
ACD/KOC (pH 5.5): 47614.91
ACD/LogD (pH 7.4): 6.07
ACD/BCF (pH 7.4): 24062.01
ACD/KOC (pH 7.4): 47614.91
Polar Surface Area: 17 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 308.7±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) =  6.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.86E-009  (Modified Grain method)
    Subcooled liquid VP: 1.29E-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):  0.01235
       log Kow used: 6.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0021741 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.16E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.062E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.69  (KowWin est)
  Log Kaw used:  -6.676  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.366
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9169
   Biowin2 (Non-Linear Model)     :   0.9561
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2826  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1889  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0252
   Biowin6 (MITI Non-Linear Model):   0.0199
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9259
 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):  1.72E-005 Pa (1.29E-007 mm Hg)
  Log Koa (Koawin est  ): 13.366
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.174 
       Octanol/air (Koa) model:  5.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.863 
       Mackay model           :  0.933 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.6647 E-12 cm3/molecule-sec
      Half-Life =     0.729 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.752 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.898 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.912E+006
      Log Koc:  6.464 

 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 = 3.608 (BCF = 4056)
       log Kow used: 6.69 (estimated)

 Volatilization from Water:
    Henry LC:  5.16E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.118E+005  hours   (8825 days)
    Half-Life from Model Lake : 2.311E+006  hours   (9.628E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.65  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.87  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       0.0747          17.5         1000       
   Water     2.12            900          1000       
   Soil      38.1            1.8e+003     1000       
   Sediment  59.7            8.1e+003     0          
     Persistence Time: 3.52e+003 hr




                    

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