Chloro(difluoro)acetyl fluoride C2ClF3O structure – Flashcards

Flashcard maker : Carmen Dawson

Molecular Formula C2ClF3O
Average mass 132.469 Da
Density 1.5±0.1 g/cm3
Boiling Point 64.3±35.0 °C at 760 mmHg
Flash Point -7.3±25.9 °C
Molar Refractivity 16.6±0.3 cm3
Polarizability 6.6±0.5 10-24cm3
Surface Tension 18.3±3.0 dyne/cm
Molar Volume 86.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      -20 °C SynQuest 7940, 2116-7-X1
  • Miscellaneous
    • Safety:

      Corrosive SynQuest 2116-7-X1, 7940
      R20/21,R34,R36/37/38 SynQuest 2116-7-X1, 7940
      R34,R39/23/24 SynQuest 2116-7-X1
      S3/7,S23,S24/25,S26,S36/37/39,S38,S45 SynQuest 2116-7-X1
      S3/7,S23,S24/25,S26,S36/37/39,S45 SynQuest 2116-7-X1, 7940

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

Density: 1.5±0.1 g/cm3
Boiling Point: 64.3±35.0 °C at 760 mmHg
Vapour Pressure: 165.3±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.6±3.0 kJ/mol
Flash Point: -7.3±25.9 °C
Index of Refraction: 1.310
Molar Refractivity: 16.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.92
ACD/LogD (pH 5.5): 1.55
ACD/BCF (pH 5.5): 8.94
ACD/KOC (pH 5.5): 166.94
ACD/LogD (pH 7.4): 1.55
ACD/BCF (pH 7.4): 8.94
ACD/KOC (pH 7.4): 166.94
Polar Surface Area: 17 Å2
Polarizability: 6.6±0.5 10-24cm3
Surface Tension: 18.3±3.0 dyne/cm
Molar Volume: 86.4±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) = -0.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 41.74 (Adapted Stein & Brown method)
 Melting Pt (deg C): -83.06 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 404 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.004e+005
 log Kow used: -0.06 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 41225 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.17E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 7.014E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.06 (KowWin est)
 Log Kaw used: -1.052 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 0.992
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3892
 Biowin2 (Non-Linear Model) : 0.0796
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5211 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4026 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4389
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4872
 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): 5.36E+004 Pa (402 mm Hg)
 Log Koa (Koawin est ): 0.992
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.6E-011 
 Octanol/air (Koa) model: 2.41E-012 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.02E-009 
 Mackay model : 4.48E-009 
 Octanol/air (Koa) model: 1.93E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.0000 E-12 cm3/molecule-sec
 Half-Life = -------
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.25E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 9.741
 Log Koc: 0.989 

 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 = 0.500 (BCF = 3.162)
 log Kow used: -0.06 (estimated)

 Volatilization from Water:
 Henry LC: 0.00217 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.485 hours
 Half-Life from Model Lake : 112.7 hours (4.696 days)

 Removal In Wastewater Treatment:
 Total removal: 47.39 percent
 Total biodegradation: 0.06 percent
 Total sludge adsorption: 1.06 percent
 Total to Air: 46.28 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 46.2 1e+005 1000 
 Water 47.3 900 1000 
 Soil 6.46 1.8e+003 1000 
 Sediment 0.0915 8.1e+003 0 
 Persistence Time: 182 hr




 

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