ChemSpider 2D Image | fluoren-3-ol | C13H10O

fluoren-3-ol

  • Molecular FormulaC13H10O
  • Average mass182.218 Da
  • Monoisotopic mass182.073166 Da
  • ChemSpider ID86734

More details:

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

3-Hydroxyfluorene
6344-67-8 [RN]
9H-Fluoren-3-ol [ACD/Index Name] [ACD/IUPAC Name]
9H-Fluoren-3-ol [German] [ACD/Index Name] [ACD/IUPAC Name]
9H-Fluorén-3-ol [French] [ACD/IUPAC Name]
fluoren-3-ol
64057-60-9 [RN]
MFCD00032830

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

C1O4H0G6RZ [DBID]
NSC51318 [DBID]
UNII:C1O4H0G6RZ [DBID]
UNII-C1O4H0G6RZ [DBID]
  • Miscellaneous

    • Toxicity:

      Organic Compound; Metabolite; Industrial/Workplace Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D3990

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

Density: 1.2±0.1 g/cm3
Boiling Point: 358.9±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.8±3.0 kJ/mol
Flash Point: 175.1±13.9 °C
Index of Refraction: 1.683
Molar Refractivity: 55.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.43
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 227.99
ACD/KOC (pH 5.5): 1695.90
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 227.45
ACD/KOC (pH 7.4): 1691.85
Polar Surface Area: 20 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 56.2±3.0 dyne/cm
Molar Volume: 146.8±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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-005  (Modified Grain method)
    Subcooled liquid VP: 9.08E-005 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):  15.17
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-008  atm-m3/mole
   Group Method:   4.25E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.292E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -6.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.688
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8313
   Biowin2 (Non-Linear Model)     :   0.8707
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7780  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5560  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2361
   Biowin6 (MITI Non-Linear Model):   0.1780
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1270
 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):  0.0121 Pa (9.08E-005 mm Hg)
  Log Koa (Koawin est  ): 9.688
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000248 
       Octanol/air (Koa) model:  0.0012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00887 
       Mackay model           :  0.0194 
       Octanol/air (Koa) model:  0.0874 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.4021 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.702 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0142 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.829E+004
      Log Koc:  4.262 

 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 = 2.022 (BCF = 105.2)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.86E+005  hours   (7748 days)
    Half-Life from Model Lake : 2.029E+006  hours   (8.453E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              13.97  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.78  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       0.0606          3.41         1000       
   Water     17.6            360          1000       
   Soil      81.5            720          1000       
   Sediment  0.849           3.24e+003    0          
     Persistence Time: 699 hr

Click to predict properties on the Chemicalize site


Advertisement