ChemSpider 2D Image | 9-Fluorenemethanol | C14H12O

9-Fluorenemethanol

  • Molecular FormulaC14H12O
  • Average mass196.245 Da
  • Monoisotopic mass196.088821 Da
  • ChemSpider ID81679

More details:






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

(9H-Fluoren-9-yl)methanol
(9H-Fluoren-9-yl)-methanol
24324-17-2 [RN]
246-167-5 [EINECS]
9-(Hydroxymethyl)fluorene
9-Fluorenemethanol
9-fluorenylmethanol
9H-Fluoren-9-ylmethanol [ACD/IUPAC Name]
9H-Fluoren-9-ylmethanol [German] [ACD/IUPAC Name]
9H-Fluorén-9-ylméthanol [French] [ACD/IUPAC Name]
More...

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

MFCD00001139 [DBID]
160504_ALDRICH [DBID]
AN-512/13501009 [DBID]
CCRIS 4693 [DBID]
ChemDiv3_002715 [DBID]
EU-0076483 [DBID]
ZINC01004778 [DBID]
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      105 °C TCI F0200
      105-107 °C (Literature) Indofine [04-1140]
      102-106 °C Alfa Aesar
      104-107 °C Merck Millipore 3010, 814895
      106 °C Jean-Claude Bradley Open Melting Point Dataset 24356
      104 °C Jean-Claude Bradley Open Melting Point Dataset 6296
      102-106 °C Alfa Aesar A15212
      105-107 °C (Literature) Indofine [04-1140] , [04-1140]
      105-107 °C Sigma-Aldrich ALDRICH-160504
      105-107 °C Oakwood 011726
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A15212
  • Gas Chromatography
    • Retention Index (Kovats):

      1797 (estimated with error: 41) NIST Spectra mainlib_235988, replib_90870
    • Retention Index (Lee):

      277.3 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; End time: 15 min; Start time: 5 min; CAS no: 24324172; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Shao, X.; Wang, G.; Sun, Y.; Zhang, R.; Xie, K.; Liu, H., Determination and Characterization of the Pyrolysis Products of Isoprocarb by GC-MS, J. Chromatogr. Sci., 44, 2006, 141-147.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 363.9±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.4±3.0 kJ/mol
Flash Point: 167.4±15.1 °C
Index of Refraction: 1.639
Molar Refractivity: 60.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.33
ACD/LogD (pH 5.5): 3.18
ACD/BCF (pH 5.5): 153.19
ACD/KOC (pH 5.5): 1275.85
ACD/LogD (pH 7.4): 3.18
ACD/BCF (pH 7.4): 153.19
ACD/KOC (pH 7.4): 1275.85
Polar Surface Area: 20 Å2
Polarizability: 23.8±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 166.9±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) =  2.69
    Log Kow (Exper. database match) =  2.89
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.94E-007  (Modified Grain method)
    MP  (exp database):  105-107 deg C
    Subcooled liquid VP: 4.81E-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):  39.09
       log Kow used: 2.89 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.959 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.12E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.245E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (exp database)
  Log Kaw used:  -6.479  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.369
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8675
   Biowin2 (Non-Linear Model)     :   0.8718
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8506  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6255  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3948
   Biowin6 (MITI Non-Linear Model):   0.3816
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1500
 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):  0.000641 Pa (4.81E-006 mm Hg)
  Log Koa (Koawin est  ): 9.369
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00468 
       Octanol/air (Koa) model:  0.000574 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.145 
       Mackay model           :  0.272 
       Octanol/air (Koa) model:  0.0439 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.8405 E-12 cm3/molecule-sec
      Half-Life =     0.773 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.274 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.208 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1114
      Log Koc:  3.047 

 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 = 0.875 (BCF = 7.504)
       log Kow used: 2.89 (expkow database)

 Volatilization from Water:
    Henry LC:  8.12E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.01E+005  hours   (4209 days)
    Half-Life from Model Lake : 1.102E+006  hours   (4.592E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       0.148           18.5         1000       
   Water     17.9            360          1000       
   Soil      81.7            720          1000       
   Sediment  0.245           3.24e+003    0          
     Persistence Time: 724 hr




                    

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