2,7-Dihydroxy-9-fluorenone C13H8O3 structure – Flashcards

Flashcard maker : Noel Macdonald

Molecular Formula C13H8O3
Average mass 212.201 Da
Density 1.5±0.1 g/cm3
Boiling Point 444.5±20.0 °C at 760 mmHg
Flash Point 236.7±18.3 °C
Molar Refractivity 57.7±0.3 cm3
Polarizability 22.9±0.5 10-24cm3
Surface Tension 77.2±3.0 dyne/cm
Molar Volume 141.7±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      336-337 °C LabNetwork LN00224534
    • Experimental Boiling Point:

      444.5 °C Biosynth Q-101171
    • Experimental Flash Point:

      236.7 °C Biosynth Q-101171
    • Experimental Gravity:

      236.7 g/mL Biosynth Q-101171
  • Miscellaneous
    • Appearance:

      brown powder Novochemy
    • Safety:

      20/21/36/37/39 Novochemy
      36/37/38 Novochemy
      GHS07; GHS09 Novochemy
      H304; H332; H403 Novochemy
      P261; P262 Biosynth Q-101171
      P301+P310; P337+P313 Novochemy
      R22 Novochemy
      Warning Novochemy

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

Density: 1.5±0.1 g/cm3
Boiling Point: 444.5±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.9±3.0 kJ/mol
Flash Point: 236.7±18.3 °C
Index of Refraction: 1.749
Molar Refractivity: 57.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.71
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 42.18
ACD/KOC (pH 5.5): 506.77
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 40.80
ACD/KOC (pH 7.4): 490.20
Polar Surface Area: 58 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 77.2±3.0 dyne/cm
Molar Volume: 141.7±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) = 2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 401.94 (Adapted Stein & Brown method)
 Melting Pt (deg C): 166.79 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.34E-008 (Modified Grain method)
 Subcooled liquid VP: 3.87E-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): 68.51
 log Kow used: 2.59 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 446.11 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.33E-015 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.461E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.59 (KowWin est)
 Log Kaw used: -12.523 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 15.113
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8850
 Biowin2 (Non-Linear Model) : 0.7957
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8205 (weeks )
 Biowin4 (Primary Survey Model) : 3.5987 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3763
 Biowin6 (MITI Non-Linear Model): 0.2555
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0331
 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): 5.16E-005 Pa (3.87E-007 mm Hg)
 Log Koa (Koawin est ): 15.113
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0581 
 Octanol/air (Koa) model: 318 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.677 
 Mackay model : 0.823 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 20.3510 E-12 cm3/molecule-sec
 Half-Life = 0.526 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.307 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.75 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2826
 Log Koc: 3.451 

 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 = 0.455 (BCF = 2.848)
 log Kow used: 2.59 (estimated)

 Volatilization from Water:
 Henry LC: 7.33E-015 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.164E+011 hours (4.848E+009 days)
 Half-Life from Model Lake : 1.269E+012 hours (5.289E+010 days)

 Removal In Wastewater Treatment:
 Total removal: 3.38 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 3.27 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 4.83e-007 12.6 1000 
 Water 18.2 360 1000 
 Soil 81.6 720 1000 
 Sediment 0.147 3.24e+003 0 
 Persistence Time: 758 hr


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