1,1-Diphenylacetone C15H14O structure – Flashcards

Flashcard maker : Jason Westley

Molecular Formula C15H14O
Average mass 210.271 Da
Density 1.1±0.1 g/cm3
Boiling Point 307.6±11.0 °C at 760 mmHg
Flash Point 133.8±7.8 °C
Molar Refractivity 64.9±0.3 cm3
Polarizability 25.7±0.5 10-24cm3
Surface Tension 39.8±3.0 dyne/cm
Molar Volume 199.7±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      62 °C TCI D1397
      59-63 °C Alfa Aesar
      59-63 °C Alfa Aesar B20494
      61 °C Jean-Claude Bradley Open Melting Point Dataset 740
      46 °C Jean-Claude Bradley Open Melting Point Dataset 23536
      61 °C Biosynth D-6100
      59-63 °C (Literature) LabNetwork LN00241546
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      62 °C TCI
      62 °C TCI D1397
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B20494
  • Gas Chromatography
    • Retention Index (Kovats):

      1737 (estimated with error: 57) NIST Spectra mainlib_70350, replib_157477, replib_232866

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

Density: 1.1±0.1 g/cm3
Boiling Point: 307.6±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.8±3.0 kJ/mol
Flash Point: 133.8±7.8 °C
Index of Refraction: 1.563
Molar Refractivity: 64.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.99
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 270.95
ACD/KOC (pH 5.5): 1918.95
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 270.95
ACD/KOC (pH 7.4): 1918.95
Polar Surface Area: 17 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 199.7±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) = 3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 319.17 (Adapted Stein & Brown method)
 Melting Pt (deg C): 73.06 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000865 (Modified Grain method)
 MP (exp database): 46 deg C
 BP (exp database): 307 deg C
 Subcooled liquid VP: 0.00134 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): 86
 log Kow used: 3.11 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 21.895 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.23E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.783E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.11 (KowWin est)
 Log Kaw used: -4.879 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.989
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9651
 Biowin2 (Non-Linear Model) : 0.9769
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6812 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4634 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2771
 Biowin6 (MITI Non-Linear Model): 0.2265
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2347
 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): 0.179 Pa (0.00134 mm Hg)
 Log Koa (Koawin est ): 7.989
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.68E-005 
 Octanol/air (Koa) model: 2.39E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000606 
 Mackay model : 0.00134 
 Octanol/air (Koa) model: 0.00191 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 10.8089 E-12 cm3/molecule-sec
 Half-Life = 0.990 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 11.875 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000974 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3286
 Log Koc: 3.517 

 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 = 1.692 (BCF = 49.26)
 log Kow used: 3.11 (estimated)

 Volatilization from Water:
 Henry LC: 3.23E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2630 hours (109.6 days)
 Half-Life from Model Lake : 2.881E+004 hours (1201 days)

 Removal In Wastewater Treatment:
 Total removal: 6.76 percent
 Total biodegradation: 0.13 percent
 Total sludge adsorption: 6.61 percent
 Total to Air: 0.02 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.607 23.8 1000 
 Water 17.5 900 1000 
 Soil 81.4 1.8e+003 1000 
 Sediment 0.51 8.1e+003 0 
 Persistence Time: 1.16e+003 hr


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