ChemSpider 2D Image | 1-Fluoro-3-methylbutane | C5H11F


  • Molecular FormulaC5H11F
  • Average mass90.139 Da
  • Monoisotopic mass90.084480 Da
  • ChemSpider ID11570032

More details:

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

1-Fluor-3-methylbutan [German] [ACD/IUPAC Name]
1-Fluoro-3-methylbutane [ACD/IUPAC Name]
1-Fluoro-3-méthylbutane [French] [ACD/IUPAC Name]
Butane, 1-fluoro-3-methyl- [ACD/Index Name]
1-Fluoro-2-methylbutane [ACD/IUPAC Name]
407-06-7 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.8±0.0 g/cm3
Boiling Point: 56.7±0.0 °C at 760 mmHg
Vapour Pressure: 237.1±0.0 mmHg at 25°C
Enthalpy of Vaporization: 28.7±0.0 kJ/mol
Flash Point: -3.9±0.0 °C
Index of Refraction: 1.353
Molar Refractivity: 25.3±0.0 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 42.96
ACD/KOC (pH 5.5): 513.55
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 42.96
ACD/KOC (pH 7.4): 513.55
Polar Surface Area: 0 Å2
Polarizability: 10.0±0.0 10-24cm3
Surface Tension: 17.2±0.0 dyne/cm
Molar Volume: 116.9±0.0 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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  32.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -117.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  576  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  660
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  632.47 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.11E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.035E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  0.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.340
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7046
   Biowin2 (Non-Linear Model)     :   0.8492
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0000  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7177  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5103
   Biowin6 (MITI Non-Linear Model):   0.0367
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5631
 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):  7.68E+004 Pa (576 mm Hg)
  Log Koa (Koawin est  ): 2.340
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.91E-011 
       Octanol/air (Koa) model:  5.37E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.41E-009 
       Mackay model           :  3.12E-009 
       Octanol/air (Koa) model:  4.3E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.5295 E-12 cm3/molecule-sec
      Half-Life =     3.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    36.365 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.27E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  124.9
      Log Koc:  2.096 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.124E-017  L/mol-sec
  Kb Half-Life at pH 8: 1.034E+015  years  
  Kb Half-Life at pH 7: 1.034E+016  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.351 (BCF = 22.46)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  0.0511 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.9797  hours   (58.78 min)
    Half-Life from Model Lake :       90.3  hours   (3.762 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.23  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     1.41  percent
    Total to Air:               93.79  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       37.1            72.7         1000       
   Water     55.1            360          1000       
   Soil      7.29            720          1000       
   Sediment  0.5             3.24e+003    0          
     Persistence Time: 112 hr


Click to predict properties on the Chemicalize site