ChemSpider 2D Image | 1,9-dimethylfluorene | C15H14

1,9-dimethylfluorene

  • Molecular FormulaC15H14
  • Average mass194.272 Da
  • Monoisotopic mass194.109543 Da
  • ChemSpider ID26261

More details:

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

1,9-Dimethyl-9H-fluoren [German] [ACD/IUPAC Name]
1,9-Dimethyl-9H-fluorene [ACD/IUPAC Name]
1,9-Diméthyl-9H-fluorène [French] [ACD/IUPAC Name]
1,9-dimethylfluorene
17057-98-6 [RN]
9H-Fluorene, 1,9-dimethyl- [ACD/Index Name]
30582-01-5 [RN]
4-05-00-02201 [Beilstein]
9H-Fluorene,1,9-dimethyl-
Fluorene, 1,9-dimethyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8WSV52809F [DBID]
UNII:8WSV52809F [DBID]
BRN 1942900 [DBID]
CCRIS 4269 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1668 (estimated with error: 55) NIST Spectra mainlib_58411

    • Retention Index (Normal Alkane):

      1720 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 4.5 m; Column type: Packed; CAS no: 17057986; Active phase: OV-1; Carrier gas: He; Substrate: Gas Chrom P (60-80 mesh); Data type: Normal alkane RI; Authors: Hoffman, D.; Rathkamp, G., Quantitative Determination of Fluorenes in Cigarette Smoke and Their Formation by Pyrosynthesis, Anal. Chem., 44(6), 1972, 899-905.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 319.6±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 53.9±0.8 kJ/mol
Flash Point: 153.2±11.7 °C
Index of Refraction: 1.602
Molar Refractivity: 63.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.12
ACD/LogD (pH 5.5): 4.66
ACD/BCF (pH 5.5): 2040.16
ACD/KOC (pH 5.5): 8140.56
ACD/LogD (pH 7.4): 4.66
ACD/BCF (pH 7.4): 2040.16
ACD/KOC (pH 7.4): 8140.56
Polar Surface Area: 0 Å2
Polarizability: 25.1±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 184.6±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) =  4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000202  (Modified Grain method)
    Subcooled liquid VP: 0.000782 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):  0.3537
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2069 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.460E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.70  (KowWin est)
  Log Kaw used:  -1.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.699
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7644
   Biowin2 (Non-Linear Model)     :   0.8028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6201  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4304  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2238
   Biowin6 (MITI Non-Linear Model):   0.1607
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3646
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.9603
     BioHC Half-Life (days)     :  91.2746

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.104 Pa (0.000782 mm Hg)
  Log Koa (Koawin est  ): 6.699
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.88E-005 
       Octanol/air (Koa) model:  1.23E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00104 
       Mackay model           :  0.0023 
       Octanol/air (Koa) model:  9.82E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.2626 E-12 cm3/molecule-sec
      Half-Life =     0.658 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.892 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00167 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.151E+004
      Log Koc:  4.498 

 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 = 2.917 (BCF = 825.7)
       log Kow used: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  0.000245 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.753  hours
    Half-Life from Model Lake :      168.7  hours   (7.03 days)

 Removal In Wastewater Treatment:
    Total removal:              67.81  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    63.94  percent
    Total to Air:                3.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.778           15.8         1000       
   Water     9.79            900          1000       
   Soil      77.9            1.8e+003     1000       
   Sediment  11.5            8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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