benzopinacolone C26H20O structure

Flashcard maker : Christine Brunetti

Molecular Formula C26H20O
Average mass 348.436 Da
Density 1.1±0.1 g/cm3
Boiling Point 498.4±14.0 °C at 760 mmHg
Flash Point 216.3±15.1 °C
Molar Refractivity 109.1±0.3 cm3
Polarizability 43.3±0.5 10-24cm3
Surface Tension 46.2±3.0 dyne/cm
Molar Volume 308.7±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      184 °C TCI T1207
      181-182 °C Alfa Aesar
      168 °C MolMall
      182-184 °C Merck Millipore 3868, 821190
      182 °C Jean-Claude Bradley Open Melting Point Dataset 6458
      181-182 °C Alfa Aesar L01695
      168 °C MolMall 21723
      168 °C LabNetwork LN01102551
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      184 °C TCI
      184 °C TCI T1207
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar L01695
  • Gas Chromatography
    • Retention Index (Kovats):

      2964 (estimated with error: 57) NIST Spectra mainlib_235757, replib_118655, replib_334902

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

Density: 1.1±0.1 g/cm3
Boiling Point: 498.4±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 216.3±15.1 °C
Index of Refraction: 1.625
Molar Refractivity: 109.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.25
ACD/LogD (pH 5.5): 6.07
ACD/BCF (pH 5.5): 24062.01
ACD/KOC (pH 5.5): 47614.91
ACD/LogD (pH 7.4): 6.07
ACD/BCF (pH 7.4): 24062.01
ACD/KOC (pH 7.4): 47614.91
Polar Surface Area: 17 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 308.7±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) = 6.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 473.24 (Adapted Stein & Brown method)
 Melting Pt (deg C): 183.66 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.86E-009 (Modified Grain method)
 Subcooled liquid VP: 1.29E-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): 0.01235
 log Kow used: 6.69 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.0021741 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.16E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.062E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 6.69 (KowWin est)
 Log Kaw used: -6.676 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 13.366
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9169
 Biowin2 (Non-Linear Model) : 0.9561
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.2826 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.1889 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0252
 Biowin6 (MITI Non-Linear Model): 0.0199
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.9259
 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): 1.72E-005 Pa (1.29E-007 mm Hg)
 Log Koa (Koawin est ): 13.366
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.174 
 Octanol/air (Koa) model: 5.7 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.863 
 Mackay model : 0.933 
 Octanol/air (Koa) model: 0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 14.6647 E-12 cm3/molecule-sec
 Half-Life = 0.729 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 8.752 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.898 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.912E+006
 Log Koc: 6.464 

 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 = 3.608 (BCF = 4056)
 log Kow used: 6.69 (estimated)

 Volatilization from Water:
 Henry LC: 5.16E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.118E+005 hours (8825 days)
 Half-Life from Model Lake : 2.311E+006 hours (9.628E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 93.65 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 92.87 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 0.0747 17.5 1000 
 Water 2.12 900 1000 
 Soil 38.1 1.8e+003 1000 
 Sediment 59.7 8.1e+003 0 
 Persistence Time: 3.52e+003 hr




 

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