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

Click to predict properties on the Chemicalize site

Get access to
knowledge base

MOney Back
No Hidden
Knowledge base
Become a Member
Haven't found the Essay You Want? Get your custom essay sample For Only $13.90/page