2-Chloro-2-fluoropropane C3H6ClF structure

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C3H6ClF structure
Molecular Formula C3H6ClF
Average mass 96.531 Da
Density 1.0±0.1 g/cm3
Boiling Point 35.3±8.0 °C at 760 mmHg
Flash Point -48.8±5.3 °C
Molar Refractivity 20.9±0.3 cm3
Polarizability 8.3±0.5 10-24cm3
Surface Tension 17.6±3.0 dyne/cm
Molar Volume 94.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      35.2 °C SynQuest 2956, 1100-7-65
    • Experimental Gravity:

      20 g/mL SynQuest 1100-7-65
      1.0072 g/mL SynQuest 1100-7-65
    • Experimental Refraction Index:

      1.3586 SynQuest 2956, 1100-7-65
  • Miscellaneous
    • Safety:

      Flammable/Irritant/Ozon depletant SynQuest 1100-7-65, 2956
      R10,R36/37/38,R44,R59 SynQuest 1100-7-65, 2956
      S9,S16,S23,S24/25,S33,S36/37/39,S45,S47,S57,S61 SynQuest 1100-7-65, 2956

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

Density: 1.0±0.1 g/cm3
Boiling Point: 35.3±8.0 °C at 760 mmHg
Vapour Pressure: 525.4±0.1 mmHg at 25°C
Enthalpy of Vaporization: 26.9±3.0 kJ/mol
Flash Point: -48.8±5.3 °C
Index of Refraction: 1.359
Molar Refractivity: 20.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.48
ACD/LogD (pH 5.5): 1.96
ACD/BCF (pH 5.5): 18.15
ACD/KOC (pH 5.5): 277.15
ACD/LogD (pH 7.4): 1.96
ACD/BCF (pH 7.4): 18.15
ACD/KOC (pH 7.4): 277.15
Polar Surface Area: 0 Å2
Polarizability: 8.3±0.5 10-24cm3
Surface Tension: 17.6±3.0 dyne/cm
Molar Volume: 94.9±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) = 2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 11.12 (Adapted Stein & Brown method)
 Melting Pt (deg C): -111.91 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.26E+003 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 716.1
 log Kow used: 2.60 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1243.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.10E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.348E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.60 (KowWin est)
 Log Kaw used: 0.571 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.029
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4063
 Biowin2 (Non-Linear Model) : 0.1259
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6005 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4544 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5119
 Biowin6 (MITI Non-Linear Model): 0.0115
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3281
 Ready Biodegradability Prediction: NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 1.67E+005 Pa (1.25E+003 mm Hg)
 Log Koa (Koawin est ): 2.029
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.8E-011 
 Octanol/air (Koa) model: 2.62E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.5E-010 
 Mackay model : 1.44E-009 
 Octanol/air (Koa) model: 2.1E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.0680 E-12 cm3/molecule-sec
 Half-Life = 157.294 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.05E-009 (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 : 9.158E-010 L/mol-sec
 Kb Half-Life at pH 8: 2.398E+007 years 
 Kb Half-Life at pH 7: 2.398E+008 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.304 (BCF = 20.15)
 log Kow used: 2.60 (estimated)

 Volatilization from Water:
 Henry LC: 0.091 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.009 hours
 Half-Life from Model Lake : 93.39 hours (3.891 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 97.25 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 1.23 percent
 Total to Air: 96.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 50.3 3.78e+003 1000 
 Water 46.6 900 1000 
 Soil 2.65 1.8e+003 1000 
 Sediment 0.46 8.1e+003 0 
 Persistence Time: 168 hr


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