N,N-Bis(trimethylsilyl)acetamide C8H21NOSi2 structure

C8H21NOSi2 structure
Molecular Formula C8H21NOSi2
Average mass 203.429 Da
Density 0.9±0.1 g/cm3
Boiling Point 192.1±23.0 °C at 760 mmHg
Flash Point 70.0±22.6 °C
Molar Refractivity 60.3±0.3 cm3
Polarizability 23.9±0.5 10-24cm3
Surface Tension 19.9±3.0 dyne/cm
Molar Volume 236.4±3.0 cm3

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

Density: 0.9±0.1 g/cm3
Boiling Point: 192.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.8±3.0 kJ/mol
Flash Point: 70.0±22.6 °C
Index of Refraction: 1.424
Molar Refractivity: 60.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.90
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 511.49
ACD/KOC (pH 5.5): 3024.04
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 511.49
ACD/KOC (pH 7.4): 3024.06
Polar Surface Area: 20 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 19.9±3.0 dyne/cm
Molar Volume: 236.4±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) = 2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 213.72 (Adapted Stein & Brown method)
 Melting Pt (deg C): 15.02 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.181 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 451.8
 log Kow used: 2.30 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.8216 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.82E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.072E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.31 (KowWin est)
 Log Kaw used: -4.938 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.248
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6507
 Biowin2 (Non-Linear Model) : 0.5299
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7496 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5542 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1098
 Biowin6 (MITI Non-Linear Model): 0.0387
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2791
 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): 22.3 Pa (0.167 mm Hg)
 Log Koa (Koawin est ): 7.248
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.35E-007 
 Octanol/air (Koa) model: 4.35E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.87E-006 
 Mackay model : 1.08E-005 
 Octanol/air (Koa) model: 0.000347 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 15.9996 E-12 cm3/molecule-sec
 Half-Life = 0.669 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 8.022 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 7.82E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 320.4
 Log Koc: 2.506 

 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 = 1.075 (BCF = 11.88)
 log Kow used: 2.30 (estimated)

 Volatilization from Water:
 Henry LC: 2.82E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2963 hours (123.4 days)
 Half-Life from Model Lake : 3.244E+004 hours (1352 days)

 Removal In Wastewater Treatment:
 Total removal: 2.67 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.56 percent
 Total to Air: 0.02 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.56 16 1000 
 Water 24.1 900 1000 
 Soil 75.2 1.8e+003 1000 
 Sediment 0.143 8.1e+003 0 
 Persistence Time: 987 hr




 

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