ChemSpider 2D Image | (2Z)-1,2,4-Triphenyl-2-butene-1,4-dione | C22H16O2

(2Z)-1,2,4-Triphenyl-2-butene-1,4-dione

  • Molecular FormulaC22H16O2
  • Average mass312.361 Da
  • Monoisotopic mass312.115021 Da
  • ChemSpider ID4520679

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-1,2,4-Triphenyl-2-buten-1,4-dion [German] [ACD/IUPAC Name]
(2Z)-1,2,4-Triphenyl-2-butene-1,4-dione [ACD/IUPAC Name]
(2Z)-1,2,4-Triphényl-2-butène-1,4-dione [French] [ACD/IUPAC Name]
2-Butene-1,4-dione, 1,2,4-triphenyl-, (2Z)- [ACD/Index Name]
2-Butene-1,4-dione, 1,2,4-triphenyl-, (Z)-
13249-75-7 [RN]
5435-97-2 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 474.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.7±3.0 kJ/mol
Flash Point: 176.0±25.7 °C
Index of Refraction: 1.627
Molar Refractivity: 95.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.36
ACD/LogD (pH 5.5): 4.63
ACD/BCF (pH 5.5): 1938.29
ACD/KOC (pH 5.5): 7847.51
ACD/LogD (pH 7.4): 4.63
ACD/BCF (pH 7.4): 1938.29
ACD/KOC (pH 7.4): 7847.51
Polar Surface Area: 34 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 269.1±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-008  (Modified Grain method)
    Subcooled liquid VP: 5.85E-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):  1.339
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2783 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.249E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -9.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.651
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9968
   Biowin2 (Non-Linear Model)     :   0.9554
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5299  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3673  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1478
   Biowin6 (MITI Non-Linear Model):   0.0477
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7981
 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):  7.8E-005 Pa (5.85E-007 mm Hg)
  Log Koa (Koawin est  ): 13.651
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0385 
       Octanol/air (Koa) model:  11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.581 
       Mackay model           :  0.755 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.0333 E-12 cm3/molecule-sec
      Half-Life =     0.667 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.005 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.668 (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 = 1.967 (BCF = 92.72)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.334E+007  hours   (2.222E+006 days)
    Half-Life from Model Lake : 5.819E+008  hours   (2.425E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       0.00037         7.2          1000       
   Water     9.88            900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  8.3             8.1e+003     0          
     Persistence Time: 2e+003 hr

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