ChemSpider 2D Image | LL9055000 | C13H8O2

LL9055000

  • Molecular FormulaC13H8O2
  • Average mass196.201 Da
  • Monoisotopic mass196.052429 Da
  • ChemSpider ID15323

More details:

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

1986-00-1 [RN]
4-Hydroxy-9-fluorenone
4-Hydroxy-9H-fluoren-9-on [German] [ACD/IUPAC Name]
4-Hydroxy-9H-fluoren-9-one [ACD/IUPAC Name]
4-Hydroxy-9H-fluorén-9-one [French] [ACD/IUPAC Name]
9H-Fluoren-9-one, 4-hydroxy- [ACD/Index Name]
LL9055000
MFCD00001144
4-08-00-01384 [Beilstein]
4-hydroxyfluoren-9-one
More...

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

BRN 2096590 [DBID]
c0391 [DBID]
C07723 [DBID]
NSC 49683 [DBID]
NSC49683 [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: 386.6±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.0±3.0 kJ/mol
Flash Point: 165.1±11.9 °C
Index of Refraction: 1.707
Molar Refractivity: 55.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.14
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 102.67
ACD/KOC (pH 5.5): 957.89
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 97.20
ACD/KOC (pH 7.4): 906.82
Polar Surface Area: 37 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 63.8±3.0 dyne/cm
Molar Volume: 143.3±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-007  (Modified Grain method)
    Subcooled liquid VP: 1.84E-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):  324
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.649 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.371E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -8.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.521
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8197
   Biowin2 (Non-Linear Model)     :   0.7083
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9031  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6719  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4587
   Biowin6 (MITI Non-Linear Model):   0.3241
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0253
 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):  0.000245 Pa (1.84E-006 mm Hg)
  Log Koa (Koawin est  ): 10.521
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0122 
       Octanol/air (Koa) model:  0.00815 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.306 
       Mackay model           :  0.495 
       Octanol/air (Koa) model:  0.395 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.6295 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.120 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.895000 E-17 cm3/molecule-sec
      Half-Life =     0.116 Days (at 7E11 mol/cm3)
      Half-Life =      2.780 Hrs
   Fraction sorbed to airborne particulates (phi): 0.4 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  32.69
      Log Koc:  1.514 

 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 = 0.398 (BCF = 2.502)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.361E+006  hours   (1.4E+005 days)
    Half-Life from Model Lake : 3.667E+007  hours   (1.528E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       0.0063          1.24         1000       
   Water     19              360          1000       
   Soil      80.9            720          1000       
   Sediment  0.137           3.24e+003    0          
     Persistence Time: 730 hr

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