ChemSpider 2D Image | (Bromoethynyl)(trimethyl)silane | C5H9BrSi

(Bromoethynyl)(trimethyl)silane

  • Molecular FormulaC5H9BrSi
  • Average mass177.115 Da
  • Monoisotopic mass175.965683 Da
  • ChemSpider ID123783

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(Bromethinyl)(trimethyl)silan [German] [ACD/IUPAC Name]
(Bromoethynyl)(trimethyl)silane [ACD/IUPAC Name]
(Bromoéthynyl)(triméthyl)silane [French] [ACD/IUPAC Name]
Ethyne, 1-bromo-2-trimethylsilyl-
Silane, (2-bromoethynyl)trimethyl- [ACD/Index Name]
18243-59-9 [RN]
1-bromo-2-(trimethylsilyl)ethyne
1-bromo-2-trimethylsilylethyne
2-bromoethynyl(trimethyl)silane
ETHYNE,1-BROMO-2-TRIMETHYLSILYL-

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 123.7±9.0 °C at 760 mmHg
Vapour Pressure: 15.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.7±3.0 kJ/mol
Flash Point: 21.0±13.7 °C
Index of Refraction: 1.466
Molar Refractivity: 39.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.87
ACD/LogD (pH 5.5): 3.74
ACD/BCF (pH 5.5): 409.86
ACD/KOC (pH 5.5): 2580.65
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 409.86
ACD/KOC (pH 7.4): 2580.65
Polar Surface Area: 0 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 25.0±3.0 dyne/cm
Molar Volume: 143.3±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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  141.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.96  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  214.5
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.327 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 :   1.28E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.475E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -0.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.121
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6171
   Biowin2 (Non-Linear Model)     :   0.0189
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8367  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6276  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2832
   Biowin6 (MITI Non-Linear Model):   0.0437
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9565
 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):  729 Pa (5.47 mm Hg)
  Log Koa (Koawin est  ): 3.121
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.11E-009 
       Octanol/air (Koa) model:  3.24E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.49E-007 
       Mackay model           :  3.29E-007 
       Octanol/air (Koa) model:  2.59E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.4688 E-12 cm3/molecule-sec
      Half-Life =     1.432 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.185 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.000420 E-17 cm3/molecule-sec
      Half-Life =  2728.568 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 2.39E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  178.2
      Log Koc:  2.251 

 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 = 1.485 (BCF = 30.56)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  0.0128 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.419  hours
    Half-Life from Model Lake :      127.1  hours   (5.295 days)

 Removal In Wastewater Treatment:
    Total removal:              83.57  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     2.28  percent
    Total to Air:               81.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       19.9            34.3         1000       
   Water     48.1            360          1000       
   Soil      31.3            720          1000       
   Sediment  0.6             3.24e+003    0          
     Persistence Time: 129 hr

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