ChemSpider 2D Image | 1-Fluoro-2,2-dimethylpropane | C5H11F

1-Fluoro-2,2-dimethylpropane

  • Molecular FormulaC5H11F
  • Average mass90.139 Da
  • Monoisotopic mass90.084480 Da
  • ChemSpider ID8329510

More details:

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

1-Fluor-2,2-dimethylpropan [German] [ACD/IUPAC Name]
1-Fluoro-2,2-dimethylpropane [ACD/IUPAC Name]
1-Fluoro-2,2-diméthylpropane [French] [ACD/IUPAC Name]
Propane, 1-fluoro-2,2-dimethyl- [ACD/Index Name]
59006-05-2 [RN]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 61.0±8.0 °C at 760 mmHg
Vapour Pressure: 201.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.1±3.0 kJ/mol
Flash Point: -3.0±11.6 °C
Index of Refraction: 1.354
Molar Refractivity: 25.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.27
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 43.46
ACD/KOC (pH 5.5): 517.78
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 43.46
ACD/KOC (pH 7.4): 517.78
Polar Surface Area: 0 Å2
Polarizability: 10.0±0.5 10-24cm3
Surface Tension: 16.7±3.0 dyne/cm
Molar Volume: 116.6±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  22.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -112.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  838  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  710.7
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  928.88 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]:  1.268E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  0.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.310
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5207
   Biowin2 (Non-Linear Model)     :   0.5014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7878  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5642  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5796
   Biowin6 (MITI Non-Linear Model):   0.0400
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2891
 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):  1.12E+005 Pa (838 mm Hg)
  Log Koa (Koawin est  ): 2.310
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.68E-011 
       Octanol/air (Koa) model:  5.01E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.7E-010 
       Mackay model           :  2.15E-009 
       Octanol/air (Koa) model:  4.01E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6098 E-12 cm3/molecule-sec
      Half-Life =    17.539 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.56E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  96.63
      Log Koc:  1.985 

 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 = 1.322 (BCF = 21.01)
       log Kow used: 2.63 (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:              95.22  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     1.34  percent
    Total to Air:               93.86  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       49.9            421          1000       
   Water     44.2            360          1000       
   Soil      5.52            720          1000       
   Sediment  0.381           3.24e+003    0          
     Persistence Time: 140 hr

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