ChemSpider 2D Image | 1,3-Dibromo-9H-fluoren-2-ol | C13H8Br2O

1,3-Dibromo-9H-fluoren-2-ol

  • Molecular FormulaC13H8Br2O
  • Average mass340.010 Da
  • Monoisotopic mass337.894165 Da
  • ChemSpider ID229817

More details:

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

1,3-Dibrom-9H-fluoren-2-ol [German] [ACD/IUPAC Name]
1,3-Dibromo-9H-fluoren-2-ol [ACD/IUPAC Name]
1,3-Dibromo-9H-fluorén-2-ol [French] [ACD/IUPAC Name]
9H-Fluoren-2-ol, 1,3-dibromo- [ACD/Index Name]

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

NSC94691 [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 388.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.2±3.0 kJ/mol
Flash Point: 188.6±27.9 °C
Index of Refraction: 1.724
Molar Refractivity: 71.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.36
ACD/LogD (pH 5.5): 5.34
ACD/BCF (pH 5.5): 6713.65
ACD/KOC (pH 5.5): 18881.39
ACD/LogD (pH 7.4): 4.74
ACD/BCF (pH 7.4): 1660.77
ACD/KOC (pH 7.4): 4670.74
Polar Surface Area: 20 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 62.1±3.0 dyne/cm
Molar Volume: 179.1±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) =  5.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.53E-008  (Modified Grain method)
    Subcooled liquid VP: 2.27E-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):  0.06066
       log Kow used: 5.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.284 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-009  atm-m3/mole
   Group Method:   7.39E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.029E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.32  (KowWin est)
  Log Kaw used:  -6.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.268
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5355
   Biowin2 (Non-Linear Model)     :   0.0244
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1573  (months      )
   Biowin4 (Primary Survey Model) :   3.0213  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0838
   Biowin6 (MITI Non-Linear Model):   0.0348
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3179
 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):  0.000303 Pa (2.27E-006 mm Hg)
  Log Koa (Koawin est  ): 12.268
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00991 
       Octanol/air (Koa) model:  0.455 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.264 
       Mackay model           :  0.442 
       Octanol/air (Koa) model:  0.973 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.0291 E-12 cm3/molecule-sec
      Half-Life =     2.655 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    31.856 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.353 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.104E+004
      Log Koc:  4.708 

 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 = 2.993 (BCF = 983.5)
       log Kow used: 5.32 (estimated)

 Volatilization from Water:
    Henry LC:  7.39E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.461E+006  hours   (6.087E+004 days)
    Half-Life from Model Lake : 1.594E+007  hours   (6.641E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              85.54  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.82  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       0.00363         63.7         1000       
   Water     4.83            1.44e+003    1000       
   Soil      66.2            2.88e+003    1000       
   Sediment  29              1.3e+004     0          
     Persistence Time: 3.96e+003 hr

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