ChemSpider 2D Image | Tetraphenylcyclopentadienone | C29H20O

Tetraphenylcyclopentadienone

  • Molecular FormulaC29H20O
  • Average mass384.469 Da
  • Monoisotopic mass384.151428 Da
  • ChemSpider ID61382

More details:

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

2,3,4,5-Tetraphenyl-2,4-cyclopentadien-1-on [German] [ACD/IUPAC Name]
2,3,4,5-Tetraphenyl-2,4-cyclopentadien-1-one [ACD/IUPAC Name]
2,3,4,5-Tétraphényl-2,4-cyclopentadién-1-one [French] [ACD/IUPAC Name]
2,3,4,5-Tetraphenyl-2,4-cyclopentadienone
2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-one
2,3,4,5-Tetraphenylcyclopenta-2,4-dienone
2,3,4,5-Tetraphenylcyclopentadienone
2,4-Cyclopentadien-1-one, 2,3,4,5-tetraphenyl- [ACD/Index Name]
207-530-3 [EINECS]
479-33-4 [RN]
More...

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

AI3-22092 [DBID]
ghl.PDMitscherleg0.162 [DBID]
NSC 2060 [DBID]
NSC2060 [DBID]
NSC220314 [DBID]
NSC243761 [DBID]
QA-1030 [DBID]
T25801_ALDRICH [DBID]
ZINC01577144 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 617.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.5±3.0 kJ/mol
Flash Point: 269.0±26.5 °C
Index of Refraction: 1.673
Molar Refractivity: 120.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 9.57
ACD/LogD (pH 5.5): 7.78
ACD/BCF (pH 5.5): 482212.56
ACD/KOC (pH 5.5): 407037.03
ACD/LogD (pH 7.4): 7.78
ACD/BCF (pH 7.4): 482212.56
ACD/KOC (pH 7.4): 407037.03
Polar Surface Area: 17 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 52.2±3.0 dyne/cm
Molar Volume: 320.5±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) =  7.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-011  (Modified Grain method)
    Subcooled liquid VP: 3.29E-009 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):  0.001364
       log Kow used: 7.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0638e-005 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 :   2.77E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.715E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.55  (KowWin est)
  Log Kaw used:  -8.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.496
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0837
   Biowin2 (Non-Linear Model)     :   0.9865
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4151  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2904  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1496
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5917
 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):  4.39E-007 Pa (3.29E-009 mm Hg)
  Log Koa (Koawin est  ): 16.496
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.84 
       Octanol/air (Koa) model:  7.69E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.2076 E-12 cm3/molecule-sec
      Half-Life =     0.213 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.556 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant = 16796.160156 E-17 cm3/molecule-sec
      Half-Life =     0.000 Days (at 7E11 mol/cm3)
      Half-Life =      0.098 Min
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.854E+007
      Log Koc:  7.268 

 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 = 4.057 (BCF = 1.141e+004)
       log Kow used: 7.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.77E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.144E+007  hours   (1.727E+006 days)
    Half-Life from Model Lake : 4.521E+008  hours   (1.884E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       2.56e-005       0.00164      1000       
   Water     1.98            900          1000       
   Soil      28.2            1.8e+003     1000       
   Sediment  69.8            8.1e+003     0          
     Persistence Time: 3.07e+003 hr

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