Isobutyl(trimethoxy)silane C7H18O3Si structure

C7H18O3Si structure
Molecular Formula C7H18O3Si
Average mass 178.301 Da
Density 0.9±0.1 g/cm3
Boiling Point 154.0±0.0 °C at 760 mmHg
Flash Point 43.9±0.0 °C
Molar Refractivity 48.4±0.3 cm3
Polarizability 19.2±0.5 10-24cm3
Surface Tension 20.9±3.0 dyne/cm
Molar Volume 199.3±3.0 cm3

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

Density: 0.9±0.1 g/cm3
Boiling Point: 154.0±0.0 °C at 760 mmHg
Vapour Pressure: 4.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 37.5±3.0 kJ/mol
Flash Point: 43.9±0.0 °C
Index of Refraction: 1.401
Molar Refractivity: 48.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.55
ACD/LogD (pH 5.5): 1.19
ACD/BCF (pH 5.5): 4.76
ACD/KOC (pH 5.5): 106.33
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 4.76
ACD/KOC (pH 7.4): 106.33
Polar Surface Area: 28 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 20.9±3.0 dyne/cm
Molar Volume: 199.3±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) = 0.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 153.55 (Adapted Stein & Brown method)
 Melting Pt (deg C): -34.48 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.4 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.34e+004
 log Kow used: 0.73 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Silanes (alkoxy)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.03E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.953E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.73 (KowWin est)
 Log Kaw used: -2.081 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.811
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6627
 Biowin2 (Non-Linear Model) : 0.6170
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8051 (weeks )
 Biowin4 (Primary Survey Model) : 3.5905 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1825
 Biowin6 (MITI Non-Linear Model): 0.1002
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2984
 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): 413 Pa (3.1 mm Hg)
 Log Koa (Koawin est ): 2.811
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.26E-009 
 Octanol/air (Koa) model: 1.59E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.62E-007 
 Mackay model : 5.81E-007 
 Octanol/air (Koa) model: 1.27E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.4733 E-12 cm3/molecule-sec
 Half-Life = 1.652 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 19.828 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.21E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2160
 Log Koc: 3.334 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 0.73 (estimated)

 Volatilization from Water:
 Henry LC: 0.000203 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 5.214 hours
 Half-Life from Model Lake : 168.8 hours (7.035 days)

 Removal In Wastewater Treatment:
 Total removal: 10.65 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.64 percent
 Total to Air: 8.93 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 11.5 39.6 1000 
 Water 48.4 360 1000 
 Soil 40 720 1000 
 Sediment 0.0931 3.24e+003 0 
 Persistence Time: 202 hr




 

Click to predict properties on the Chemicalize site