ChemSpider 2D Image | MFCD00183690 | C14H12O

MFCD00183690

  • Molecular FormulaC14H12O
  • Average mass196.245 Da
  • Monoisotopic mass196.088821 Da
  • ChemSpider ID86605

More details:

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

6311-22-4 [RN]
9H-Fluoren-9-ol, 9-methyl- [ACD/Index Name]
9-hydroxy-9-methylfluorene
9-Methyl-9H-fluoren-9-ol [ACD/IUPAC Name]
9-Methyl-9H-fluoren-9-ol [German] [ACD/IUPAC Name]
9-Méthyl-9H-fluorén-9-ol [French] [ACD/IUPAC Name]
MFCD00183690
63979-35-1 [RN]
9-methylfluoren-9-ol
9-MF-OH

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

L78CRM68DG [DBID]
Maybridge1_002057 [DBID]
NSC 43529 [DBID]
NSC43529 [DBID]
ZINC01038927 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 360.3±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 63.9±3.0 kJ/mol
    Flash Point: 133.1±11.5 °C
    Index of Refraction: 1.654
    Molar Refractivity: 60.0±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.05
    ACD/LogD (pH 5.5): 3.15
    ACD/BCF (pH 5.5): 145.58
    ACD/KOC (pH 5.5): 1230.16
    ACD/LogD (pH 7.4): 3.15
    ACD/BCF (pH 7.4): 145.58
    ACD/KOC (pH 7.4): 1230.16
    Polar Surface Area: 20 Å2
    Polarizability: 23.8±0.5 10-24cm3
    Surface Tension: 50.8±3.0 dyne/cm
    Molar Volume: 163.7±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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-006  (Modified Grain method)
    Subcooled liquid VP: 1.34E-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):  22.84
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60.154 mg/L

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

 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]:  2.284E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -6.479  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.639
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4702
   Biowin2 (Non-Linear Model)     :   0.1822
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5534  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4112  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2621
   Biowin6 (MITI Non-Linear Model):   0.1468
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3412
 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):  0.00179 Pa (1.34E-005 mm Hg)
  Log Koa (Koawin est  ): 9.639
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00168 
       Octanol/air (Koa) model:  0.00107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0572 
       Mackay model           :  0.118 
       Octanol/air (Koa) model:  0.0788 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.7842 E-12 cm3/molecule-sec
      Half-Life =     1.218 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.612 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0878 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  867
      Log Koc:  2.938 

 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 = 1.736 (BCF = 54.42)
       log Kow used: 3.16 (estimated)

 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:               7.30  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  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       0.0602          29.2         1000       
   Water     12.7            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.417           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

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