9-Pheny-3-fluorone C19H12O5 structure – Flashcards

Flashcard maker : Sarah Taylor

Molecular Formula C19H12O5
Average mass 320.296 Da
Density 1.6±0.1 g/cm3
Boiling Point 646.8±55.0 °C at 760 mmHg
Flash Point 243.4±25.0 °C
Molar Refractivity 85.1±0.4 cm3
Polarizability 33.7±0.5 10-24cm3
Surface Tension 90.1±5.0 dyne/cm
Molar Volume 200.6±5.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      300 °C Alfa Aesar
      300 °C Alfa Aesar A11495
      300 °C Chemodex P0127
      300 °C LabNetwork LN00236761
    • Experimental Solubility:

      Soluble in chloroform. Chemodex P0127
  • Miscellaneous
    • Appearance:

      Orange powder Chemodex P0127
      Orange powder. Chemodex P0127
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A11495
  • Gas Chromatography
    • Retention Index (Kovats):

      2946 (estimated with error: 89) NIST Spectra mainlib_231604, replib_221142

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

Density: 1.6±0.1 g/cm3
Boiling Point: 646.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.2±3.0 kJ/mol
Flash Point: 243.4±25.0 °C
Index of Refraction: 1.791
Molar Refractivity: 85.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 108.37
ACD/KOC (pH 5.5): 990.25
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 42.29
ACD/KOC (pH 7.4): 386.39
Polar Surface Area: 87 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 90.1±5.0 dyne/cm
Molar Volume: 200.6±5.0 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) = 1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 534.38 (Adapted Stein & Brown method)
 Melting Pt (deg C): 228.66 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.07E-013 (Modified Grain method)
 Subcooled liquid VP: 1.64E-011 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): 2584
 log Kow used: 1.33 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 5.3548 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Ketones
 Vinyl/Allyl Ethers
 Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.65E-017 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.745E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.33 (KowWin est)
 Log Kaw used: -14.826 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 16.156
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.2522
 Biowin2 (Non-Linear Model) : 0.9932
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7055 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.6542 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4317
 Biowin6 (MITI Non-Linear Model): 0.1563
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3195
 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): 2.19E-009 Pa (1.64E-011 mm Hg)
 Log Koa (Koawin est ): 16.156
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.37E+003 
 Octanol/air (Koa) model: 3.52E+003 
 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 = 298.3421 E-12 cm3/molecule-sec
 Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 25.813 Min
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 583.375000 E-17 cm3/molecule-sec
 Half-Life = 0.002 Days (at 7E11 mol/cm3)
 Half-Life = 2.829 Min
 Reaction With Nitrate Radicals May Be Important!
 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 : 2240
 Log Koc: 3.350 

 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 = 0.326 (BCF = 2.117)
 log Kow used: 1.33 (estimated)

 Volatilization from Water:
 Henry LC: 3.65E-017 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.871E+013 hours (1.196E+012 days)
 Half-Life from Model Lake : 3.132E+014 hours (1.305E+013 days)

 Removal In Wastewater Treatment:
 Total removal: 1.93 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.84 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 3.54e-005 0.0447 1000 
 Water 36.1 900 1000 
 Soil 63.8 1.8e+003 1000 
 Sediment 0.084 8.1e+003 0 
 Persistence Time: 1.12e+003 hr


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