ChemSpider 2D Image | t-Butylfluoride | C4H9F

t-Butylfluoride

  • Molecular FormulaC4H9F
  • Average mass76.113 Da
  • Monoisotopic mass76.068825 Da
  • ChemSpider ID9249

More details:

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

2-Fluor-2-methylpropan [German] [ACD/IUPAC Name]
2-Fluoro-2-methylpropane [ACD/IUPAC Name]
2-Fluoro-2-méthylpropane [French] [ACD/IUPAC Name]
353-61-7 [RN]
Propane, 2-fluoro-2-methyl- [ACD/Index Name]
t-Butylfluoride
tert-butyl fluoride
"PROPANE, 2-FLUORO-2-METHYL-"
206-538-4 [EINECS]
2-Fluoro-2-methylpropane; tert-Butyl fluoride
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1730812 [DBID]
TL 468 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      307 (estimated with error: 34) NIST Spectra mainlib_365

    • Retention Index (Normal Alkane):

      432 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 353617; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 27.0±8.0 °C at 760 mmHg
Vapour Pressure: 707.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 26.2±3.0 kJ/mol
Flash Point: -12.2±0.0 °C
Index of Refraction: 1.335
Molar Refractivity: 20.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.74
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 20.88
ACD/KOC (pH 5.5): 306.42
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 20.88
ACD/KOC (pH 7.4): 306.42
Polar Surface Area: 0 Å2
Polarizability: 8.2±0.5 10-24cm3
Surface Tension: 14.7±3.0 dyne/cm
Molar Volume: 100.1±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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  -5.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -125.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E+003  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1994
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2701 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.85E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.817E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  0.197  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.943
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5274
   Biowin2 (Non-Linear Model)     :   0.5510
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8188  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5845  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5719
   Biowin6 (MITI Non-Linear Model):   0.0391
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2631
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.73E+005 Pa (2.05E+003 mm Hg)
  Log Koa (Koawin est  ): 1.943
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1E-011 
       Octanol/air (Koa) model:  2.15E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.96E-010 
       Mackay model           :  8.78E-010 
       Octanol/air (Koa) model:  1.72E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4080 E-12 cm3/molecule-sec
      Half-Life =    26.216 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.37E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.64
      Log Koc:  1.687 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.713E-018  L/mol-sec
  Kb Half-Life at pH 8: 1.282E+016  years  
  Kb Half-Life at pH 7: 1.282E+017  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.944 (BCF = 8.795)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  0.0385 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.9035  hours   (54.21 min)
    Half-Life from Model Lake :      83.01  hours   (3.459 days)

 Removal In Wastewater Treatment:
    Total removal:              93.74  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.68  percent
    Total to Air:               93.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       52.6            629          1000       
   Water     44.2            360          1000       
   Soil      2.97            720          1000       
   Sediment  0.184           3.24e+003    0          
     Persistence Time: 140 hr

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