2-Fluorobutane C4H9F structure

Flashcard maker : Alexander Barker

Molecular Formula C4H9F
Average mass 76.113 Da
Density 0.8±0.1 g/cm3
Boiling Point 25.1±8.0 °C at 760 mmHg
Flash Point -27.8±11.6 °C
Molar Refractivity 20.7±0.3 cm3
Polarizability 8.2±0.5 10-24cm3
Surface Tension 15.2±3.0 dyne/cm
Molar Volume 100.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -121 °C SynQuest
      -121 °C SynQuest 55858, 1100-3-47
    • Experimental Boiling Point:

      25 °C SynQuest 55858, 1100-3-47
    • Experimental Gravity:

      15 g/mL SynQuest 1100-3-47
      0.77 g/mL SynQuest 1100-3-47
    • Experimental Refraction Index:

      1.3299 SynQuest 55858, 1100-3-47
  • Miscellaneous
    • Safety:

      Extremely flammable/Irritant SynQuest 1100-3-47, 55858
      Extremely Flammable/Irritant/Keep Cold SynQuest 1100-3-47
      R12,R18,R36/37/38,R44 SynQuest 1100-3-47, 55858
      S9,S16,S23,S24/25,S33,S36/37/39,S45,S47 SynQuest 1100-3-47, 55858
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      469 (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: 359013; 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

Density: 0.8±0.1 g/cm3
Boiling Point: 25.1±8.0 °C at 760 mmHg
Vapour Pressure: 757.3±0.1 mmHg at 25°C
Enthalpy of Vaporization: 26.0±3.0 kJ/mol
Flash Point: -27.8±11.6 °C
Index of Refraction: 1.334
Molar Refractivity: 20.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.92
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 13.28
ACD/KOC (pH 5.5): 221.57
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 13.28
ACD/KOC (pH 7.4): 221.57
Polar Surface Area: 0 Å2
Polarizability: 8.2±0.5 10-24cm3
Surface Tension: 15.2±3.0 dyne/cm
Molar Volume: 100.4±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) = 2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 5.89 (Adapted Stein & Brown method)
 Melting Pt (deg C): -131.48 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.47E+003 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1852
 log Kow used: 2.17 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1839.1 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]: 4.110E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.17 (KowWin est)
 Log Kaw used: 0.197 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 1.973
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7113
 Biowin2 (Non-Linear Model) : 0.8730
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0310 (weeks )
 Biowin4 (Primary Survey Model) : 3.7379 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5026
 Biowin6 (MITI Non-Linear Model): 0.0359
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5371
 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): 1.95E+005 Pa (1.46E+003 mm Hg)
 Log Koa (Koawin est ): 1.973
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.54E-011 
 Octanol/air (Koa) model: 2.31E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.57E-010 
 Mackay model : 1.23E-009 
 Octanol/air (Koa) model: 1.85E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.6163 E-12 cm3/molecule-sec
 Half-Life = 17.356 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 8.95E-010 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 67.7
 Log Koc: 1.831 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.140E-015 L/mol-sec
 Kb Half-Life at pH 8: 1.926E+013 years 
 Kb Half-Life at pH 7: 1.926E+014 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.973 (BCF = 9.402)
 log Kow used: 2.17 (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: 0.70 percent
 Total to Air: 93.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 51.3 417 1000 
 Water 45.3 360 1000 
 Soil 3.19 720 1000 
 Sediment 0.196 3.24e+003 0 
 Persistence Time: 136 hr




 

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