Tetraphenylcyclopentadienone C29H20O structure

Flashcard maker : Marguerite Castillo

Molecular Formula C29H20O
Average mass 384.469 Da
Density 1.2┬▒0.1 g/cm3
Boiling Point 617.1┬▒55.0 °C at 760 mmHg
Flash Point 269.0┬▒26.5 °C
Molar Refractivity 120.2┬▒0.3 cm3
Polarizability 47.6┬▒0.5 10-24cm3
Surface Tension 52.2┬▒3.0 dyne/cm
Molar Volume 320.5┬▒3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      217 ┬░C TCI T1062
      217-219 ┬░C Alfa Aesar
      218 ┬░C Oxford University Chemical Safety Data (No longer updated) More details
      218 ┬░C Jean-Claude Bradley Open Melting Point Dataset 15137, 8502
      217-219 ┬░C Alfa Aesar A12756
      220 ┬░C Biosynth Q-101911
    • Experimental Boiling Point:

      617.1 ┬░C Biosynth Q-101911
    • Experimental LogP:

      9.572 Vitas-M STK363114
    • Experimental Flash Point:

      269 ┬░C Biosynth Q-101911
    • Experimental Gravity:

      269 g/mL Biosynth Q-101911
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      217 ┬░C TCI
      217 ┬░C TCI T1062
  • Miscellaneous
    • Appearance:

      crystalline purple solid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Light sensitive. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A12756
      Minimize exposure. Oxford University Chemical Safety Data (No longer updated) More details
      P261; P262 Biosynth Q-101911
  • Gas Chromatography
    • Retention Index (Kovats):

      3388 (estimated with error: 57) NIST Spectra mainlib_235608, replib_38664, replib_62863

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

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 AgencyÔÇÖs 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


Click to predict properties on the Chemicalize site

  • 1-Click Docking
  • 1-Click Scaffold Hop

Get instant access to
all materials

Become a Member