Found 18 results

Search term: MF = 'C_{21}H_{18}Si'
ChemSpider 2D Image | Trimethyl{[3-(4-phenyl-1,3-butadiyn-1-yl)phenyl]ethynyl}silane | C21H18Si

Trimethyl{[3-(4-phenyl-1,3-butadiyn-1-yl)phenyl]ethynyl}silane

  • Molecular FormulaC21H18Si
  • Average mass298.453 Da
  • Monoisotopic mass298.117767 Da
  • ChemSpider ID542896

More details:

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

Benzene, 1-(4-phenyl-1,3-butadiyn-1-yl)-3-[2-(trimethylsilyl)ethynyl]- [ACD/Index Name]
Benzene, 1-(4-phenyl-1,3-butadiynyl)-3-[2-(trimethylsilyl)ethynyl]-
Trimethyl{[3-(4-phenyl-1,3-butadiin-1-yl)phenyl]ethinyl}silan [German] [ACD/IUPAC Name]
Trimethyl{[3-(4-phenyl-1,3-butadiyn-1-yl)phenyl]ethynyl}silane [ACD/IUPAC Name]
Triméthyl{[3-(4-phényl-1,3-butadiyn-1-yl)phényl]éthynyl}silane [French] [ACD/IUPAC Name]
Trimethyl([3-(4-phenyl-1,3-butadiynyl)phenyl]ethynyl)silane

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

Density: 1.1±0.1 g/cm3
Boiling Point: 408.8±41.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.5±3.0 kJ/mol
Flash Point: 202.3±20.2 °C
Index of Refraction: 1.595
Molar Refractivity: 95.9±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 8.64
ACD/LogD (pH 5.5): 7.21
ACD/BCF (pH 5.5): 177291.81
ACD/KOC (pH 5.5): 198878.48
ACD/LogD (pH 7.4): 7.21
ACD/BCF (pH 7.4): 177291.81
ACD/KOC (pH 7.4): 198878.48
Polar Surface Area: 0 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 44.2±5.0 dyne/cm
Molar Volume: 282.4±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) =  7.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.94E-007  (Modified Grain method)
    Subcooled liquid VP: 8.3E-006 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):  0.01236
       log Kow used: 7.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.8242e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.341E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.03  (KowWin est)
  Log Kaw used:  -3.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.191
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7335
   Biowin2 (Non-Linear Model)     :   0.6387
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5616  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4220  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1006
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0433
 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):  0.00111 Pa (8.3E-006 mm Hg)
  Log Koa (Koawin est  ): 10.191
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00271 
       Octanol/air (Koa) model:  0.00381 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0892 
       Mackay model           :  0.178 
       Octanol/air (Koa) model:  0.234 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.2024 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.294 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.108000 E-17 cm3/molecule-sec
      Half-Life =    10.611 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.134 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.664E+006
      Log Koc:  6.221 

 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 = 4.765 (BCF = 5.82e+004)
       log Kow used: 7.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      61.61  hours   (2.567 days)
    Half-Life from Model Lake :        817  hours   (34.04 days)

 Removal In Wastewater Treatment:
    Total removal:              93.86  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.08  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.039           2.56         1000       
   Water     2.13            900          1000       
   Soil      29              1.8e+003     1000       
   Sediment  68.8            8.1e+003     0          
     Persistence Time: 3.02e+003 hr

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