Tetradecamethylhexasiloxane C14H42O5Si6 structure

C14H42O5Si6 structure
Molecular Formula C14H42O5Si6
Average mass 458.993 Da
Density 0.9±0.1 g/cm3
Boiling Point 245.5±0.0 °C at 760 mmHg
Flash Point 144.1±23.6 °C
Molar Refractivity 127.9±0.3 cm3
Polarizability 50.7±0.5 10-24cm3
Surface Tension 18.0±3.0 dyne/cm
Molar Volume 505.9±3.0 cm3

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

Density: 0.9±0.1 g/cm3
Boiling Point: 245.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.3±3.0 kJ/mol
Flash Point: 144.1±23.6 °C
Index of Refraction: 1.420
Molar Refractivity: 127.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 10.09
ACD/LogD (pH 5.5): 6.91
ACD/BCF (pH 5.5): 105535.46
ACD/KOC (pH 5.5): 137191.50
ACD/LogD (pH 7.4): 6.91
ACD/BCF (pH 7.4): 105535.46
ACD/KOC (pH 7.4): 137191.50
Polar Surface Area: 46 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 18.0±3.0 dyne/cm
Molar Volume: 505.9±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) = 7.10
 Log Kow (Exper. database match) = 6.60
 Exper. Ref: Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 241.15 (Adapted Stein & Brown method)
 Melting Pt (deg C): -20.97 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0346 (Mean VP of Antoine & Grain methods)
 MP (exp database): -59 deg C
 BP (exp database): 245.5 deg C
 VP (exp database): 2.94E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.312e-005
 log Kow used: 6.60 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4.1043e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.08E+000 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.593E+003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 6.60 (exp database)
 Log Kaw used: 1.645 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.955
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5290
 Biowin2 (Non-Linear Model) : 0.0291
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.1848 (months )
 Biowin4 (Primary Survey Model) : 3.1855 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.6476
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2779
 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): 3.92 Pa (0.0294 mm Hg)
 Log Koa (Koawin est ): 4.955
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.65E-007 
 Octanol/air (Koa) model: 2.21E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.76E-005 
 Mackay model : 6.12E-005 
 Octanol/air (Koa) model: 1.77E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 2.0944 E-12 cm3/molecule-sec
 Half-Life = 5.107 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 61.283 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.44E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.68E+006
 Log Koc: 6.225 

 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 = 4.382 (BCF = 2.41e+004)
 log Kow used: 6.60 (expkow database)

 Volatilization from Water:
 Henry LC: 1.08 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.187 hours
 Half-Life from Model Lake : 203.5 hours (8.479 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 98.92 percent
 Total biodegradation: 0.27 percent
 Total sludge adsorption: 65.08 percent
 Total to Air: 33.56 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.879 123 1000 
 Water 1.96 1.44e+003 1000 
 Soil 26.7 2.88e+003 1000 
 Sediment 70.4 1.3e+004 0 
 Persistence Time: 3.54e+003 hr


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