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

C6ClF5 structure
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

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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