2,4-Difluoro-2-methylpentane C6H12F2 structure

C6H12F2 structure
Molecular Formula C6H12F2
Average mass 122.156 Da
Density 0.9±0.1 g/cm3
Boiling Point 102.2±8.0 °C at 760 mmHg
Flash Point 8.3±6.3 °C
Molar Refractivity 30.1±0.3 cm3
Polarizability 11.9±0.5 10-24cm3
Surface Tension 17.1±3.0 dyne/cm
Molar Volume 138.9±3.0 cm3

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

Density: 0.9±0.1 g/cm3
Boiling Point: 102.2±8.0 °C at 760 mmHg
Vapour Pressure: 39.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.7±3.0 kJ/mol
Flash Point: 8.3±6.3 °C
Index of Refraction: 1.353
Molar Refractivity: 30.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.92
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 20.90
ACD/KOC (pH 5.5): 306.56
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 20.90
ACD/KOC (pH 7.4): 306.56
Polar Surface Area: 0 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 17.1±3.0 dyne/cm
Molar Volume: 138.9±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) = 2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 35.38 (Adapted Stein & Brown method)
 Melting Pt (deg C): -110.09 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 524 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 50.42
 log Kow used: 2.98 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 259.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.20E+000 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.670E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.98 (KowWin est)
 Log Kaw used: 1.691 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 1.289
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5055
 Biowin2 (Non-Linear Model) : 0.3896
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7171 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5181 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4511
 Biowin6 (MITI Non-Linear Model): 0.0003
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1233
 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): 6.99E+004 Pa (524 mm Hg)
 Log Koa (Koawin est ): 1.289
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.29E-011 
 Octanol/air (Koa) model: 4.78E-012 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.55E-009 
 Mackay model : 3.44E-009 
 Octanol/air (Koa) model: 3.82E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.7210 E-12 cm3/molecule-sec
 Half-Life = 14.835 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.49E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 275.5
 Log Koc: 2.440 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.140E-015 L/mol-sec
 Kb Half-Life at pH 8: 1.926E+013 years 
 Kb Half-Life at pH 7: 1.926E+014 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.598 (BCF = 39.65)
 log Kow used: 2.98 (estimated)

 Volatilization from Water:
 Henry LC: 1.2 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.128 hours
 Half-Life from Model Lake : 105 hours (4.374 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 99.79 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 2.42 percent
 Total to Air: 97.34 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 47.1 356 1000 
 Water 51 900 1000 
 Soil 0.87 1.8e+003 1000 
 Sediment 1.11 8.1e+003 0 
 Persistence Time: 153 hr


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