ChemSpider 2D Image | 7-Oxo-7H-benzo[c]fluorene-6-carboxylic acid | C18H10O3

7-Oxo-7H-benzo[c]fluorene-6-carboxylic acid

  • Molecular FormulaC18H10O3
  • Average mass274.270 Da
  • Monoisotopic mass274.062988 Da
  • ChemSpider ID291176

More details:

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

7H-Benzo[c]fluorene-6-carboxylic acid, 7-oxo- [ACD/Index Name]
7-Oxo-7H-benzo[c]fluoren-6-carbonsäure [German] [ACD/IUPAC Name]
7-Oxo-7H-benzo[c]fluorene-6-carboxylic acid [ACD/IUPAC Name]
Acide 7-oxo-7H-benzo[c]fluorène-6-carboxylique [French] [ACD/IUPAC Name]
52905-36-9 [RN]
MLS003115864

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

NCI60_002640 [DBID]
NSC308809 [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: 519.1±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.4±3.0 kJ/mol
Flash Point: 281.8±20.8 °C
Index of Refraction: 1.759
Molar Refractivity: 78.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 21.66
ACD/KOC (pH 5.5): 84.25
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 1.83
ACD/KOC (pH 7.4): 7.13
Polar Surface Area: 54 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 70.6±3.0 dyne/cm
Molar Volume: 191.5±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.7E-010  (Modified Grain method)
    Subcooled liquid VP: 6.33E-008 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):  0.3052
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20076 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 :   1.33E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.105E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -10.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.535
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8007
   Biowin2 (Non-Linear Model)     :   0.7471
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6584  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4376  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4648
   Biowin6 (MITI Non-Linear Model):   0.2625
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1491
 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):  8.44E-006 Pa (6.33E-008 mm Hg)
  Log Koa (Koawin est  ): 14.535
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.355 
       Octanol/air (Koa) model:  84.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.928 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.3486 E-12 cm3/molecule-sec
      Half-Life =     1.281 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.374 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.947 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1092
      Log Koc:  3.038 

 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: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.291E+008  hours   (3.038E+007 days)
    Half-Life from Model Lake : 7.953E+009  hours   (3.314E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       0.000188        30.7         1000       
   Water     10.5            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  4.65            8.1e+003     0          
     Persistence Time: 1.93e+003 hr

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