2-Fluoropentane C5H11F structure

Flashcard maker : Anna Collins

C5H11F structure
Molecular Formula C5H11F
Average mass 90.139 Da
Density 0.8±0.1 g/cm3
Boiling Point 56.7±8.0 °C at 760 mmHg
Flash Point -3.9±11.6 °C
Molar Refractivity 25.3±0.3 cm3
Polarizability 10.0±0.5 10-24cm3
Surface Tension 17.2±3.0 dyne/cm
Molar Volume 116.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      56 °C SynQuest 55304, 1100-3-46
  • Miscellaneous
    • Safety:

      R10,R36/37/38 SynQuest 1100-3-46, 55304
      S16,S24/25,S36/37/39,S45 SynQuest 1100-3-46, 55304

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

Density: 0.8±0.1 g/cm3
Boiling Point: 56.7±8.0 °C at 760 mmHg
Vapour Pressure: 237.1±0.1 mmHg at 25°C
Enthalpy of Vaporization: 28.7±3.0 kJ/mol
Flash Point: -3.9±11.6 °C
Index of Refraction: 1.353
Molar Refractivity: 25.3±0.3 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): 2.35
ACD/BCF (pH 5.5): 36.23
ACD/KOC (pH 5.5): 454.55
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 36.23
ACD/KOC (pH 7.4): 454.55
Polar Surface Area: 0 Å2
Polarizability: 10.0±0.5 10-24cm3
Surface Tension: 17.2±3.0 dyne/cm
Molar Volume: 116.9±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) = 2.66

 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 = 1.8102 E-12 cm3/molecule-sec
 Half-Life = 5.909 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 70.904 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 : 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 = 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 43.7 142 1000 
 Water 49.4 360 1000 
 Soil 6.53 720 1000 
 Sediment 0.448 3.24e+003 0 
 Persistence Time: 125 hr




 

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