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Search term: MF = 'C_{17}H_{22}'
ChemSpider 2D Image | 3,6,9,9-Tetramethyl-2,3,4,9-tetrahydro-1H-fluorene | C17H22

3,6,9,9-Tetramethyl-2,3,4,9-tetrahydro-1H-fluorene

  • Molecular FormulaC17H22
  • Average mass226.357 Da
  • Monoisotopic mass226.172150 Da
  • ChemSpider ID198056

More details:

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

1H-Fluorene, 2,3,4,9-tetrahydro-3,6,9,9-tetramethyl- [ACD/Index Name]
3,6,9,9-Tetramethyl-2,3,4,9-tetrahydro-1H-fluoren [German] [ACD/IUPAC Name]
3,6,9,9-Tetramethyl-2,3,4,9-tetrahydro-1H-fluorene [ACD/IUPAC Name]
3,6,9,9-Tétraméthyl-2,3,4,9-tétrahydro-1H-fluorène [French] [ACD/IUPAC Name]

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

NSC19541 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 327.7±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 54.7±0.8 kJ/mol
Flash Point: 150.9±13.7 °C
Index of Refraction: 1.559
Molar Refractivity: 73.0±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.51
ACD/LogD (pH 5.5): 6.14
ACD/BCF (pH 5.5): 27182.50
ACD/KOC (pH 5.5): 51957.66
ACD/LogD (pH 7.4): 6.14
ACD/BCF (pH 7.4): 27182.50
ACD/KOC (pH 7.4): 51957.66
Polar Surface Area: 0 Å2
Polarizability: 28.9±0.5 10-24cm3
Surface Tension: 36.6±5.0 dyne/cm
Molar Volume: 226.1±5.0 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) =  6.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000275  (Modified Grain method)
    Subcooled liquid VP: 0.00121 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):  0.05928
       log Kow used: 6.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.073098 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.82E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.382E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.71  (KowWin est)
  Log Kaw used:  -0.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.205
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5105
   Biowin2 (Non-Linear Model)     :   0.2056
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4120  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2992  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2453
   Biowin6 (MITI Non-Linear Model):   0.0908
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7155
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.9463
     BioHC Half-Life (days)     : 883.6365

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.161 Pa (0.00121 mm Hg)
  Log Koa (Koawin est  ): 7.205
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86E-005 
       Octanol/air (Koa) model:  3.94E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000671 
       Mackay model           :  0.00149 
       Octanol/air (Koa) model:  0.000315 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.0247 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.043 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.00108 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.519E+004
      Log Koc:  4.876 

 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 = 4.466 (BCF = 2.927e+004)
       log Kow used: 6.71 (estimated)

 Volatilization from Water:
    Henry LC:  0.00782 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.648  hours
    Half-Life from Model Lake :      144.1  hours   (6.006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.84  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    91.96  percent
    Total to Air:                1.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00527         0.27         1000       
   Water     2.31            900          1000       
   Soil      31.9            1.8e+003     1000       
   Sediment  65.8            8.1e+003     0          
     Persistence Time: 2.71e+003 hr

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