(1-Bromovinyl)(trimethyl)silane C5H11BrSi structure

C5H11BrSi structure
Molecular Formula C5H11BrSi
Average mass 179.130 Da
Density 1.2±0.1 g/cm3
Boiling Point 124.9±13.0 °C at 760 mmHg
Flash Point 9.4±0.0 °C
Molar Refractivity 41.2±0.3 cm3
Polarizability 16.3±0.5 10-24cm3
Surface Tension 20.0±3.0 dyne/cm
Molar Volume 154.9±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 124.9±13.0 °C at 760 mmHg
Vapour Pressure: 15.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.8±3.0 kJ/mol
Flash Point: 9.4±0.0 °C
Index of Refraction: 1.445
Molar Refractivity: 41.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.09
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 224.25
ACD/KOC (pH 5.5): 1675.96
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 224.25
ACD/KOC (pH 7.4): 1675.96
Polar Surface Area: 0 Å2
Polarizability: 16.3±0.5 10-24cm3
Surface Tension: 20.0±3.0 dyne/cm
Molar Volume: 154.9±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) = 3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 116.87 (Adapted Stein & Brown method)
 Melting Pt (deg C): -60.26 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 18 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 60.9
 log Kow used: 3.47 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 7.7703 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.43E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.966E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.47 (KowWin est)
 Log Kaw used: 0.258 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.212
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6161
 Biowin2 (Non-Linear Model) : 0.0184
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8323 (weeks )
 Biowin4 (Primary Survey Model) : 3.6247 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2896
 Biowin6 (MITI Non-Linear Model): 0.0437
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8094
 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): 2.24E+003 Pa (16.8 mm Hg)
 Log Koa (Koawin est ): 3.212
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.34E-009 
 Octanol/air (Koa) model: 4E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.84E-008 
 Mackay model : 1.07E-007 
 Octanol/air (Koa) model: 3.2E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 13.8128 E-12 cm3/molecule-sec
 Half-Life = 0.774 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 9.292 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.024500 E-17 cm3/molecule-sec
 Half-Life = 46.775 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 7.78E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 154.4
 Log Koc: 2.189 

 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 = 1.969 (BCF = 93.17)
 log Kow used: 3.47 (estimated)

 Volatilization from Water:
 Henry LC: 0.0443 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.383 hours
 Half-Life from Model Lake : 127.3 hours (5.305 days)

 Removal In Wastewater Treatment:
 Total removal: 94.76 percent
 Total biodegradation: 0.04 percent
 Total sludge adsorption: 6.82 percent
 Total to Air: 87.90 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 12.7 18.3 1000 
 Water 48.3 360 1000 
 Soil 37.1 720 1000 
 Sediment 2.02 3.24e+003 0 
 Persistence Time: 128 hr




 

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