ChemSpider 2D Image | 4,5-Dimethyl-9H-fluorene | C15H14

4,5-Dimethyl-9H-fluorene

  • Molecular FormulaC15H14
  • Average mass194.272 Da
  • Monoisotopic mass194.109543 Da
  • ChemSpider ID10298167

More details:

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

4,5-Dimethyl-9H-fluoren [German] [ACD/IUPAC Name]
4,5-Dimethyl-9H-fluorene [ACD/IUPAC Name]
4,5-Diméthyl-9H-fluorène [French] [ACD/IUPAC Name]
9H-Fluorene, 4,5-dimethyl- [ACD/Index Name]
"4,5-DIMETHYL-9H-FLUORENE"
"4,5-DIMETHYL-9H-FLUORENE"|"4,5-DIMETHYL-9H-FLUORENE"
[65360-19-2] [RN]
4,5-dimethylfluorene
65360-19-2 [RN]
MFCD23701656

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 326.4±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 54.6±0.8 kJ/mol
    Flash Point: 158.5±13.1 °C
    Index of Refraction: 1.619
    Molar Refractivity: 63.4±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 1
    ACD/LogP: 5.08
    ACD/LogD (pH 5.5): 4.86
    ACD/BCF (pH 5.5): 2916.11
    ACD/KOC (pH 5.5): 10512.39
    ACD/LogD (pH 7.4): 4.86
    ACD/BCF (pH 7.4): 2916.11
    ACD/KOC (pH 7.4): 10512.39
    Polar Surface Area: 0 Å2
    Polarizability: 25.2±0.5 10-24cm3
    Surface Tension: 42.6±3.0 dyne/cm
    Molar Volume: 180.9±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) =  5.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000156  (Modified Grain method)
    Subcooled liquid VP: 0.000635 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):  0.1571
       log Kow used: 5.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20387 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-004  atm-m3/mole
   Group Method:   3.97E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.538E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.11  (KowWin est)
  Log Kaw used:  -2.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.189
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8191
   Biowin2 (Non-Linear Model)     :   0.8788
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5453  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3619  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2107
   Biowin6 (MITI Non-Linear Model):   0.1333
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6018
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.5876
     BioHC Half-Life (days)     :  38.6916

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0847 Pa (0.000635 mm Hg)
  Log Koa (Koawin est  ): 7.189
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.54E-005 
       Octanol/air (Koa) model:  3.79E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00128 
       Mackay model           :  0.00283 
       Octanol/air (Koa) model:  0.000303 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.9419 E-12 cm3/molecule-sec
      Half-Life =     0.565 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.776 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00205 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.087E+004
      Log Koc:  4.490 

 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 = 3.235 (BCF = 1717)
       log Kow used: 5.11 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      21.98  hours
    Half-Life from Model Lake :      356.6  hours   (14.86 days)

 Removal In Wastewater Treatment:
    Total removal:              81.01  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.01  percent
    Total to Air:                0.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.432           13.6         1000       
   Water     9.88            900          1000       
   Soil      61.1            1.8e+003     1000       
   Sediment  28.6            8.1e+003     0          
     Persistence Time: 1.42e+003 hr

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