ChemSpider 2D Image | 4-[(Trimethylsilyl)ethynyl]benzonitrile | C12H13NSi

4-[(Trimethylsilyl)ethynyl]benzonitrile

  • Molecular FormulaC12H13NSi
  • Average mass199.324 Da
  • Monoisotopic mass199.081726 Da
  • ChemSpider ID8663634

More details:

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

4-[(Trimethylsilyl)ethinyl]benzonitril [German] [ACD/IUPAC Name]
4-[(Trimethylsilyl)ethynyl]benzonitrile [ACD/IUPAC Name]
4-[(Triméthylsilyl)éthynyl]benzonitrile [French] [ACD/IUPAC Name]
4-[2'-(Trimethylsilyl)ethynyl]benzonitrile
4-[2-(Trimethylsilyl)ethynyl]benzonitrile
75867-40-2 [RN]
Benzonitrile, 4-[2-(trimethylsilyl)ethynyl]- [ACD/Index Name]
MFCD07784408 [MDL number]
4-((Trimethylsilyl)ethynyl)benzonitrile
4-[2′-(Trimethylsilyl)ethynyl]benzonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

658391_ALDRICH [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 266.2±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.4±3.0 kJ/mol
Flash Point: 114.8±25.1 °C
Index of Refraction: 1.521
Molar Refractivity: 61.2±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 4.05
ACD/BCF (pH 5.5): 701.89
ACD/KOC (pH 5.5): 3792.81
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 701.89
ACD/KOC (pH 7.4): 3792.81
Polar Surface Area: 24 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 35.0±5.0 dyne/cm
Molar Volume: 201.0±5.0 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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00077  (Modified Grain method)
    Subcooled liquid VP: 0.00291 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  15.06
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.076787 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.341E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -3.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.860
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9597
   Biowin2 (Non-Linear Model)     :   0.9920
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6763  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4950  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2249
   Biowin6 (MITI Non-Linear Model):   0.0790
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2156
 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):  0.388 Pa (0.00291 mm Hg)
  Log Koa (Koawin est  ): 6.860
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.73E-006 
       Octanol/air (Koa) model:  1.78E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000279 
       Mackay model           :  0.000618 
       Octanol/air (Koa) model:  0.000142 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.6181 E-12 cm3/molecule-sec
      Half-Life =     0.387 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.647 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000449 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2305
      Log Koc:  3.363 

 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 = 2.187 (BCF = 153.7)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      44.95  hours   (1.873 days)
    Half-Life from Model Lake :      608.7  hours   (25.36 days)

 Removal In Wastewater Treatment:
    Total removal:              20.82  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.75  percent
    Total to Air:                0.84  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.404           9.18         1000       
   Water     16.4            900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  2.15            8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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