ChemSpider 2D Image | Dodecahydro-1H-fluorene | C13H22

Dodecahydro-1H-fluorene

  • Molecular FormulaC13H22
  • Average mass178.314 Da
  • Monoisotopic mass178.172150 Da
  • ChemSpider ID20648

More details:






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

1H-Fluorene, dodecahydro- [ACD/Index Name]
227-268-3 [EINECS]
5744-03-6 [RN]
Dodecahydro-1H-fluoren [German] [ACD/IUPAC Name]
Dodecahydro-1H-fluorene [ACD/IUPAC Name]
Dodécahydro-1H-fluorène [French] [ACD/IUPAC Name]
1H-Fluorene, dodecahydro- (9CI)
2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene
Dodecahydrofluorene
Fluorene, dodecahydro-
More...

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

150517_ALDRICH [DBID]
NCIOpen2_000648 [DBID]
NSC 76673 [DBID]
NSC76673 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1363 (estimated with error: 39) NIST Spectra mainlib_229754, replib_7224, replib_80242
      1466 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 100 m; Column type: Capillary; Start T: 150 C; CAS no: 5744036; Active phase: SE-30; Data type: Kovats RI; Authors: Bredael, P., Retention indices of hydrocarbons on SE-30, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 5, 1982, 325-328.) NIST Spectra nist ri
      1489 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 100 m; Column type: Capillary; Start T: 175 C; CAS no: 5744036; Active phase: SE-30; Data type: Kovats RI; Authors: Bredael, P., Retention indices of hydrocarbons on SE-30, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 5, 1982, 325-328.) NIST Spectra nist ri
      1430 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 100 m; Column type: Capillary; Start T: 150 C; CAS no: 5744036; Active phase: SE-30; Data type: Kovats RI; Authors: Bredael, P., Retention indices of hydrocarbons on SE-30, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 5, 1982, 325-328.) NIST Spectra nist ri
      1455 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 100 m; Column type: Capillary; Start T: 175 C; CAS no: 5744036; Active phase: SE-30; Data type: Kovats RI; Authors: Bredael, P., Retention indices of hydrocarbons on SE-30, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 5, 1982, 325-328.) NIST Spectra nist ri
      1442 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 100 m; Column type: Capillary; Start T: 150 C; CAS no: 5744036; Active phase: SE-30; Data type: Kovats RI; Authors: Bredael, P., Retention indices of hydrocarbons on SE-30, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 5, 1982, 325-328.) NIST Spectra nist ri
      1464 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 100 m; Column type: Capillary; Start T: 175 C; CAS no: 5744036; Active phase: SE-30; Data type: Kovats RI; Authors: Bredael, P., Retention indices of hydrocarbons on SE-30, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 5, 1982, 325-328.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1447 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 300 C; End time: 35 min; CAS no: 5744036; Active phase: Ultra-1; Carrier gas: H2; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Elizalde-Gonzalez, M.P.; Hutfliess, M.; Hedden, K., Retention index system, adsorption characteristics, and sructure correlations of polycyclic aromatic hydrocarbons in fuels, J. Hi. Res. Chromatogr., 19, 1996, 345-352.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 253.5±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 47.1±0.8 kJ/mol
Flash Point: 64.4±0.0 °C
Index of Refraction: 1.494
Molar Refractivity: 56.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.91
ACD/LogD (pH 5.5): 5.55
ACD/BCF (pH 5.5): 9731.51
ACD/KOC (pH 5.5): 24907.43
ACD/LogD (pH 7.4): 5.55
ACD/BCF (pH 7.4): 9731.51
ACD/KOC (pH 7.4): 24907.43
Polar Surface Area: 0 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 31.9±3.0 dyne/cm
Molar Volume: 192.7±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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  235.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0264  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  260 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.499
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.080821 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.60E-001  atm-m3/mole
   Group Method:   6.00E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.132E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  1.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.562
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6627
   Biowin2 (Non-Linear Model)     :   0.6169
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8051  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5905  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4090
   Biowin6 (MITI Non-Linear Model):   0.2667
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0862
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.9792
     BioHC Half-Life (days)     :  95.3313

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.52 Pa (0.0264 mm Hg)
  Log Koa (Koawin est  ): 3.562
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.52E-007 
       Octanol/air (Koa) model:  8.95E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.08E-005 
       Mackay model           :  6.82E-005 
       Octanol/air (Koa) model:  7.16E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.4505 E-12 cm3/molecule-sec
      Half-Life =     0.499 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.984 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.95E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.129E+004
      Log Koc:  4.053 

 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 = 2.939 (BCF = 869.2)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  0.36 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.365  hours
    Half-Life from Model Lake :      126.9  hours   (5.286 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.50  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:    41.19  percent
    Total to Air:               58.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.36            12           1000       
   Water     30.4            360          1000       
   Soil      44.9            720          1000       
   Sediment  19.3            3.24e+003    0          
     Persistence Time: 200 hr




                    

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