ChemSpider 2D Image | 9H-Fluorene-2-carboxylic acid | C14H10O2

9H-Fluorene-2-carboxylic acid

  • Molecular FormulaC14H10O2
  • Average mass210.228 Da
  • Monoisotopic mass210.068085 Da
  • ChemSpider ID309405

More details:

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

9H-Fluoren-2-carbonsäure [German] [ACD/IUPAC Name]
9H-Fluorene-2-carboxylic acid [ACD/Index Name] [ACD/IUPAC Name]
Acide 9H-fluorène-2-carboxylique [French] [ACD/IUPAC Name]
[7507-40-6] [RN]
2-Fluorenecarboxylic Acid
7507-40-6 [RN]
9H-FLUORENE-2-CARBOXYLICACID
fluorene-2-carboxylic acid
MFCD00034611 [MDL number]

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

NSC407976 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 429.4±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.2±3.0 kJ/mol
    Flash Point: 191.2±17.6 °C
    Index of Refraction: 1.679
    Molar Refractivity: 60.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.84
    ACD/LogD (pH 5.5): 2.83
    ACD/BCF (pH 5.5): 41.61
    ACD/KOC (pH 5.5): 221.83
    ACD/LogD (pH 7.4): 1.24
    ACD/BCF (pH 7.4): 1.07
    ACD/KOC (pH 7.4): 5.70
    Polar Surface Area: 37 Å2
    Polarizability: 24.1±0.5 10-24cm3
    Surface Tension: 60.6±3.0 dyne/cm
    Molar Volume: 160.9±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.64E-006  (Modified Grain method)
    Subcooled liquid VP: 6.31E-005 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):  117.3
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.438 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 :   5.93E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.330E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -6.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.025
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7748
   Biowin2 (Non-Linear Model)     :   0.7762
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0243  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8615  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2636
   Biowin6 (MITI Non-Linear Model):   0.1227
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2988
 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):  0.00841 Pa (6.31E-005 mm Hg)
  Log Koa (Koawin est  ): 10.025
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000357 
       Octanol/air (Koa) model:  0.0026 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0127 
       Mackay model           :  0.0277 
       Octanol/air (Koa) model:  0.172 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.1941 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.964 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.460000 E-17 cm3/molecule-sec
      Half-Life =     0.079 Days (at 7E11 mol/cm3)
      Half-Life =      1.902 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0202 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  600
      Log Koc:  2.778 

 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: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  5.93E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.432E+005  hours   (5965 days)
    Half-Life from Model Lake : 1.562E+006  hours   (6.508E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              11.14  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  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       0.0504          0.957        1000       
   Water     20.6            360          1000       
   Soil      78.5            720          1000       
   Sediment  0.764           3.24e+003    0          
     Persistence Time: 577 hr

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