ChemSpider 2D Image | Fluorenone-2-carboxylic acid | C14H8O3

Fluorenone-2-carboxylic acid

  • Molecular FormulaC14H8O3
  • Average mass224.212 Da
  • Monoisotopic mass224.047348 Da
  • ChemSpider ID63108

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

212-317-3 [EINECS]
784-50-9 [RN]
9-Fluorenone-2-carboxylic acid
9H-Fluorene-2-carboxylic acid, 9-oxo- [ACD/Index Name]
9-Oxo-2-fluorenecarboxylic acid
9-Oxo-9H-fluoren-2-carbonsäure [German] [ACD/IUPAC Name]
9-Oxo-9H-fluorene-2-carboxylic acid [ACD/IUPAC Name]
Acide 9-oxo-9H-fluorène-2-carboxylique [French] [ACD/IUPAC Name]
Fluorenone-2-carboxylic acid
[784-50-9] [RN]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00001156 [DBID]
F1530_ALDRICH [DBID]
NSC113321 [DBID]
NSC81258 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 476.5±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 256.1±19.4 °C
Index of Refraction: 1.701
Molar Refractivity: 60.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.26
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 5.42
ACD/KOC (pH 5.5): 39.76
ACD/LogD (pH 7.4): 0.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.74
Polar Surface Area: 54 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 66.9±3.0 dyne/cm
Molar Volume: 157.4±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.26E-010  (Modified Grain method)
    MP  (exp database):  341 deg C
    Subcooled liquid VP: 3.64E-006 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):  2.974
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0442 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.186E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -9.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.685
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8245
   Biowin2 (Non-Linear Model)     :   0.8574
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7691  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5098  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5973
   Biowin6 (MITI Non-Linear Model):   0.5429
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0418
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000485 Pa (3.64E-006 mm Hg)
  Log Koa (Koawin est  ): 12.685
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00618 
       Octanol/air (Koa) model:  1.19 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.183 
       Mackay model           :  0.331 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.7512 E-12 cm3/molecule-sec
      Half-Life =     2.251 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.014 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.257 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  94.37
      Log Koc:  1.975 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.446E+007  hours   (2.686E+006 days)
    Half-Life from Model Lake : 7.032E+008  hours   (2.93E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       0.00915         54           1000       
   Water     16.2            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.625           3.24e+003    0          
     Persistence Time: 782 hr

Click to predict properties on the Chemicalize site


Advertisement