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ChemSpider 2D Image | 5-Hydroxy-7H-benzo[c]fluoren-7-one | C17H10O2

5-Hydroxy-7H-benzo[c]fluoren-7-one

  • Molecular FormulaC17H10O2
  • Average mass246.260 Da
  • Monoisotopic mass246.068085 Da
  • ChemSpider ID113186

More details:

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

5-Hydroxy-7H-benzo[c]fluoren-7-on [German] [ACD/IUPAC Name]
5-Hydroxy-7H-benzo[c]fluoren-7-one [ACD/IUPAC Name]
5-Hydroxy-7H-benzo[c]fluorén-7-one [French] [ACD/IUPAC Name]
7H-Benzo(c)fluoren-7-one, 5-hydroxy-
7H-Benzo[c]fluoren-7-one, 5-hydroxy- [ACD/Index Name]
5-Hobf
5-hydroxy-7-oxo-7H-benzo(c)fluorene
5-HYDROXY-7-OXO-7H-BENZO[C]FLUORENE
5-hydroxybenzo[c]fluoren-7-one
78250-21-2 [RN]
More...

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

ZINC00487753 [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: 482.8±14.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.6±3.0 kJ/mol
    Flash Point: 205.0±12.7 °C
    Index of Refraction: 1.769
    Molar Refractivity: 73.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 4.37
    ACD/LogD (pH 5.5): 4.11
    ACD/BCF (pH 5.5): 782.54
    ACD/KOC (pH 5.5): 4099.14
    ACD/LogD (pH 7.4): 4.09
    ACD/BCF (pH 7.4): 744.07
    ACD/KOC (pH 7.4): 3897.59
    Polar Surface Area: 37 Å2
    Polarizability: 29.2±0.5 10-24cm3
    Surface Tension: 68.2±3.0 dyne/cm
    Molar Volume: 177.4±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.98E-009  (Modified Grain method)
    Subcooled liquid VP: 1.71E-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):  1.73
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5872 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.88E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.455E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -9.551  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.801
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7529
   Biowin2 (Non-Linear Model)     :   0.4918
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6889  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5099  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2354
   Biowin6 (MITI Non-Linear Model):   0.1015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3340
 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):  2.28E-005 Pa (1.71E-007 mm Hg)
  Log Koa (Koawin est  ): 13.801
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.132 
       Octanol/air (Koa) model:  15.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.826 
       Mackay model           :  0.913 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.3942 E-12 cm3/molecule-sec
      Half-Life =     0.197 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.360 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.87 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.019E+004
      Log Koc:  4.305 

 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 = 1.730 (BCF = 53.68)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  6.88E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.335E+008  hours   (5.564E+006 days)
    Half-Life from Model Lake : 1.457E+009  hours   (6.07E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       0.000358        4.72         1000       
   Water     10.6            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  4.46            8.1e+003     0          
     Persistence Time: 1.93e+003 hr

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