1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluorotetradecane C14H17F13 structure

C14H17F13 structure
Molecular Formula C14H17F13
Average mass 432.264 Da
Density 1.3±0.1 g/cm3
Boiling Point 253.6±8.0 °C at 760 mmHg
Flash Point 100.7±10.2 °C
Molar Refractivity 68.8±0.3 cm3
Polarizability 27.3±0.5 10-24cm3
Surface Tension 18.2±3.0 dyne/cm
Molar Volume 330.7±3.0 cm3

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

Density: 1.3±0.1 g/cm3
Boiling Point: 253.6±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.1±3.0 kJ/mol
Flash Point: 100.7±10.2 °C
Index of Refraction: 1.337
Molar Refractivity: 68.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 8.69
ACD/LogD (pH 5.5): 8.32
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 799846.31
ACD/LogD (pH 7.4): 8.32
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 799846.31
Polar Surface Area: 0 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 18.2±3.0 dyne/cm
Molar Volume: 330.7±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) = 10.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 217.51 (Adapted Stein & Brown method)
 Melting Pt (deg C): 4.96 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.223 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 9.918e-007
 log Kow used: 10.01 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4.3227e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.24E+004 atm-m3/mole
 Group Method: 1.14E+006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.279E+005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 10.01 (KowWin est)
 Log Kaw used: 5.962 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.048
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.7899
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 0.9687 (recalcitrant)
 Biowin4 (Primary Survey Model) : 2.4515 (weeks-months)
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3365
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.0504
 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): 27.7 Pa (0.208 mm Hg)
 Log Koa (Koawin est ): 4.048
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.08E-007 
 Octanol/air (Koa) model: 2.74E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.91E-006 
 Mackay model : 8.65E-006 
 Octanol/air (Koa) model: 2.19E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 8.4020 E-12 cm3/molecule-sec
 Half-Life = 1.273 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 15.276 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 6.28E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 8.004E+006
 Log Koc: 6.903 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 2.173E-015 L/mol-sec
 Kb Half-Life at pH 8: 1.011E+013 years 
 Kb Half-Life at pH 7: 1.011E+014 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.690 (BCF = 4.895)
 log Kow used: 10.01 (estimated)

 Volatilization from Water:
 Henry LC: 1.14E+006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2.122 hours
 Half-Life from Model Lake : 197.5 hours (8.228 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 100.00 percent
 Total biodegradation: 0.18 percent
 Total sludge adsorption: 59.91 percent
 Total to Air: 39.91 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.315 30.6 1000 
 Water 1.23 4.32e+003 1000 
 Soil 0.122 8.64e+003 1000 
 Sediment 98.3 3.89e+004 0 
 Persistence Time: 6.48e+003 hr




 

Click to predict properties on the Chemicalize site

x

Hi!
I'm Anna

Would you like to get such a paper? How about receiving a customized one?

Check it out