1-Chloro-2,3,4,5,6-pentafluorobenzene C6ClF5 structure

Flashcard maker : Keisha White

Molecular Formula C6ClF5
Average mass 202.509 Da
Density 1.7±0.1 g/cm3
Boiling Point 123.8±35.0 °C at 760 mmHg
Flash Point 29.5±19.4 °C
Molar Refractivity 31.1±0.3 cm3
Polarizability 12.3±0.5 10-24cm3
Surface Tension 26.9±3.0 dyne/cm
Molar Volume 122.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      116-118 °C Alfa Aesar
      122-123 ° / 750 mm (122.4963-123.4974 °C / 760 mmHg)
      Matrix Scientific
      116-118 °C Alfa Aesar A15384
      122-123 °C / 750 mm (122.4963-123.4974 °C / 760 mmHg)
      Matrix Scientific 006261
      117 °C SynQuest 6666, 1600-6-02
      118 °C Oakwood 002833
      118 °C LabNetwork LN00119088
    • Experimental Optical Rotation:

      1.423 Matrix Scientific 006261
    • Experimental LogP:

      2.284 Vitas-M STK802037
    • Experimental Flash Point:

      -15 °C TCI P0850
    • Experimental Gravity:

      20 g/mL SynQuest 1600-6-02
      1.568 g/mL Alfa Aesar A15384
      1.568 g/mL Matrix Scientific 006261
      1.568 g/mL SynQuest 1600-6-02
      1.568 g/mL Oakwood 002833
      1.568 g/mL Fluorochem
      1.568 g/l Fluorochem 002833
    • Experimental Refraction Index:

      1.423 Alfa Aesar A15384
      1.423 Matrix Scientific 006261
      1.4252 SynQuest 6666, 1600-6-02
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A15384
      IRRITANT Matrix Scientific 006261
      Irritant SynQuest 1600-6-02, 6666
      R36/37/38 SynQuest 1600-6-02, 6666
      S23,S24/25,S36/37/39,S45 SynQuest 1600-6-02, 6666
      Toxic/Irritant SynQuest 1600-6-02
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar A15384
  • Gas Chromatography
    • Retention Index (Kovats):

      735 (estimated with error: 89) NIST Spectra mainlib_222722, replib_9163, replib_22519, replib_233473
    • Retention Index (Normal Alkane):

      748 (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: 60 C; End T: 240 C; End time: 10 min; CAS no: 344070; Active phase: OV-101; Carrier gas: Nitrogen; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Eliseenkov, E.V.; Kasatochkin, A.N., Application of Retention Indices in GC-MS Identification of Halogenated Organic Compounds, Mass Spectromery (Rus.), 3(2), 2006, 131-140, In original 131-140.) NIST Spectra nist ri

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

Density: 1.7±0.1 g/cm3
Boiling Point: 123.8±35.0 °C at 760 mmHg
Vapour Pressure: 15.8±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.8±0.0 kJ/mol
Flash Point: 29.5±19.4 °C
Index of Refraction: 1.422
Molar Refractivity: 31.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.28
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 85.39
ACD/KOC (pH 5.5): 839.64
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 85.39
ACD/KOC (pH 7.4): 839.64
Polar Surface Area: 0 Å2
Polarizability: 12.3±0.5 10-24cm3
Surface Tension: 26.9±3.0 dyne/cm
Molar Volume: 122.4±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) = 3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 113.13 (Adapted Stein & Brown method)
 Melting Pt (deg C): -20.75 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 17.2 (Mean VP of Antoine & Grain methods)
 BP (exp database): 117.9 deg C
 VP (exp database): 1.78E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 33.12
 log Kow used: 3.64 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 348.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.64E-003 atm-m3/mole
 Group Method: 8.10E-001 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.384E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.64 (KowWin est)
 Log Kaw used: -0.452 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.092
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -3.5812
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 0.5103 (recalcitrant)
 Biowin4 (Primary Survey Model) : 3.4575 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2027
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4338
 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): 2.37E+003 Pa (17.8 mm Hg)
 Log Koa (Koawin est ): 4.092
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.26E-009 
 Octanol/air (Koa) model: 3.03E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.57E-008 
 Mackay model : 1.01E-007 
 Octanol/air (Koa) model: 2.43E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.1275 E-12 cm3/molecule-sec
 Half-Life = 83.904 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 7.34E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3380
 Log Koc: 3.529 

 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 = 2.102 (BCF = 126.6)
 log Kow used: 3.64 (estimated)

 Volatilization from Water:
 Henry LC: 0.81 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.453 hours
 Half-Life from Model Lake : 135.2 hours (5.632 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 99.70 percent
 Total biodegradation: 0.04 percent
 Total sludge adsorption: 9.05 percent
 Total to Air: 90.61 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 43.8 2.01e+003 1000 
 Water 46.2 4.32e+003 1000 
 Soil 2.56 8.64e+003 1000 
 Sediment 7.43 3.89e+004 0 
 Persistence Time: 197 hr




 

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