ChemSpider 2D Image | 2,7-Dichloro-9H-fluoren-9-ol | C13H8Cl2O

2,7-Dichloro-9H-fluoren-9-ol

  • Molecular FormulaC13H8Cl2O
  • Average mass251.108 Da
  • Monoisotopic mass249.995224 Da
  • ChemSpider ID229836

More details:

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

2,7-Dichlor-9H-fluoren-9-ol [German] [ACD/IUPAC Name]
2,7-Dichloro-9H-fluoren-9-ol [ACD/IUPAC Name]
2,7-Dichloro-9H-fluorén-9-ol [French] [ACD/IUPAC Name]
9H-Fluoren-9-ol, 2,7-dichloro- [ACD/Index Name]
7012-24-0 [RN]
70787-27-8 [RN]

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

NCIOpen2_006039 [DBID]
NSC94711 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 418.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.9±3.0 kJ/mol
Flash Point: 153.5±22.7 °C
Index of Refraction: 1.697
Molar Refractivity: 65.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 4.15
ACD/BCF (pH 5.5): 835.77
ACD/KOC (pH 5.5): 4297.65
ACD/LogD (pH 7.4): 4.15
ACD/BCF (pH 7.4): 835.77
ACD/KOC (pH 7.4): 4297.63
Polar Surface Area: 20 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 57.1±3.0 dyne/cm
Molar Volume: 169.2±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.46E-007  (Modified Grain method)
    Subcooled liquid VP: 4.15E-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):  52.24
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.353 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.821E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -5.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.696
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4929
   Biowin2 (Non-Linear Model)     :   0.0353
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4244  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3489  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1669
   Biowin6 (MITI Non-Linear Model):   0.0204
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0781
 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):  0.000553 Pa (4.15E-006 mm Hg)
  Log Koa (Koawin est  ): 9.696
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00542 
       Octanol/air (Koa) model:  0.00122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.164 
       Mackay model           :  0.303 
       Octanol/air (Koa) model:  0.0889 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.8478 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.108 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.765830 E-17 cm3/molecule-sec
      Half-Life =     0.083 Days (at 7E11 mol/cm3)
      Half-Life =      1.998 Hrs
   Fraction sorbed to airborne particulates (phi): 0.233 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  917.4
      Log Koc:  2.963 

 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 = 2.149 (BCF = 140.9)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.756E+004  hours   (1565 days)
    Half-Life from Model Lake : 4.099E+005  hours   (1.708E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       0.0379          1.05         1000       
   Water     16.6            900          1000       
   Soil      81.5            1.8e+003     1000       
   Sediment  1.93            8.1e+003     0          
     Persistence Time: 1.16e+003 hr

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