ChemSpider 2D Image | 1,2,4-TRIPHENYLBUTAN-1,4-DIONE | C22H18O2

1,2,4-TRIPHENYLBUTAN-1,4-DIONE

  • Molecular FormulaC22H18O2
  • Average mass314.377 Da
  • Monoisotopic mass314.130676 Da
  • ChemSpider ID86109

More details:

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

1,2,4-Triphenyl-1,4-butandion [German] [ACD/IUPAC Name]
1,2,4-TRIPHENYL-1,4-BUTANEDIONE [ACD/IUPAC Name]
1,2,4-Triphényl-1,4-butanedione [French] [ACD/IUPAC Name]
1,2,4-TRIPHENYLBUTAN-1,4-DIONE
1,2,4-triphenylbutane-1,4-dione
1,4-Butanedione, 1,2,4-triphenyl- [ACD/Index Name]
4441-01-4 [RN]
MFCD00043773 [MDL number]
1,2,4 - Triphenyl - 1,4 - butanedione

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

04.01.4441 [DBID]
AI3-17642 [DBID]
ICCB6_000113 [DBID]
NSC 7759 [DBID]
NSC7759 [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: 496.2±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.4±3.0 kJ/mol
Flash Point: 183.6±23.8 °C
Index of Refraction: 1.608
Molar Refractivity: 95.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.85
ACD/LogD (pH 5.5): 4.71
ACD/BCF (pH 5.5): 2234.31
ACD/KOC (pH 5.5): 8687.86
ACD/LogD (pH 7.4): 4.71
ACD/BCF (pH 7.4): 2234.31
ACD/KOC (pH 7.4): 8687.86
Polar Surface Area: 34 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 274.8±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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.28E-008  (Modified Grain method)
    Subcooled liquid VP: 8.92E-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):  1.102
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.057 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.231E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -8.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.882
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0505
   Biowin2 (Non-Linear Model)     :   0.9737
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4506  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2959  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1752
   Biowin6 (MITI Non-Linear Model):   0.0840
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7800
 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):  0.000119 Pa (8.92E-007 mm Hg)
  Log Koa (Koawin est  ): 12.882
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0252 
       Octanol/air (Koa) model:  1.87 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.477 
       Mackay model           :  0.669 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.5873 E-12 cm3/molecule-sec
      Half-Life =     0.645 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.738 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.573 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.387E+004
      Log Koc:  4.378 

 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 = 2.033 (BCF = 107.9)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.415E+006  hours   (3.09E+005 days)
    Half-Life from Model Lake : 8.089E+007  hours   (3.371E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       0.002           15.5         1000       
   Water     9.62            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  9.91            8.1e+003     0          
     Persistence Time: 2.03e+003 hr

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