Found 14 results

Search term: MF = 'C_{33}H_{28}O'
ChemSpider 2D Image | 2,3,4,5-Tetrakis(4-methylphenyl)-2,4-cyclopentadien-1-one | C33H28O

2,3,4,5-Tetrakis(4-methylphenyl)-2,4-cyclopentadien-1-one

  • Molecular FormulaC33H28O
  • Average mass440.575 Da
  • Monoisotopic mass440.214020 Da
  • ChemSpider ID328666

More details:

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

2,3,4,5-Tetrakis(4-methylphenyl)-2,4-cyclopentadien-1-on [German] [ACD/IUPAC Name]
2,3,4,5-Tetrakis(4-methylphenyl)-2,4-cyclopentadien-1-one [ACD/IUPAC Name]
2,3,4,5-Tétrakis(4-méthylphényl)-2,4-cyclopentadién-1-one [French] [ACD/IUPAC Name]
2,4-Cyclopentadien-1-one, 2,3,4,5-tetrakis(4-methylphenyl)- [ACD/Index Name]

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

AIDS137801 [DBID]
AIDS-137801 [DBID]
NCI60_014592 [DBID]
NSC643048 [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: 658.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.0±3.0 kJ/mol
Flash Point: 282.2±26.5 °C
Index of Refraction: 1.643
Molar Refractivity: 139.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 11.41
ACD/LogD (pH 5.5): 9.44
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 3240275.75
ACD/LogD (pH 7.4): 9.44
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 3240275.75
Polar Surface Area: 17 Å2
Polarizability: 55.3±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 385.6±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) =  9.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.23E-013  (Modified Grain method)
    Subcooled liquid VP: 2.09E-010 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):  8.237e-006
       log Kow used: 9.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4059e-007 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 :   4.11E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.089E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.74  (KowWin est)
  Log Kaw used:  -8.775  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.515
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7633
   Biowin2 (Non-Linear Model)     :   0.1990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9036  (months      )
   Biowin4 (Primary Survey Model) :   2.9157  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1835
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5698
 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):  2.79E-008 Pa (2.09E-010 mm Hg)
  Log Koa (Koawin est  ): 18.515
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  108 
       Octanol/air (Koa) model:  8.04E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.5616 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.052 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.276E+008
      Log Koc:  8.106 

 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 = 1.058 (BCF = 11.43)
       log Kow used: 9.74 (estimated)

 Volatilization from Water:
    Henry LC:  4.11E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.99E+007  hours   (1.246E+006 days)
    Half-Life from Model Lake : 3.262E+008  hours   (1.359E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       1.68e-005       0.00164      1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.6            2.88e+003    1000       
   Sediment  69              1.3e+004     0          
     Persistence Time: 4.67e+003 hr

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