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Search term: MF = 'C_{12}H_{16}Si'
ChemSpider 2D Image | Trimethyl[(5E,7E)-5,7-nonadiene-1,3-diyn-1-yl]silane | C12H16Si

Trimethyl[(5E,7E)-5,7-nonadiene-1,3-diyn-1-yl]silane

  • Molecular FormulaC12H16Si
  • Average mass188.341 Da
  • Monoisotopic mass188.102127 Da
  • ChemSpider ID9270520

  • Double-bond stereo - Double-bond stereo

More details:

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

Silane, trimethyl-(5E,7E)-5,7-nonadiene-1,3-diyn-1-yl- [ACD/Index Name]
Trimethyl[(5E,7E)-5,7-nonadien-1,3-diin-1-yl]silan [German] [ACD/IUPAC Name]
Trimethyl[(5E,7E)-5,7-nonadiene-1,3-diyn-1-yl]silane [ACD/IUPAC Name]
Triméthyl[(5E,7E)-5,7-nonadiène-1,3-diyn-1-yl]silane [French] [ACD/IUPAC Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 241.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 45.9±3.0 kJ/mol
Flash Point: 87.8±15.6 °C
Index of Refraction: 1.490
Molar Refractivity: 62.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.90
ACD/LogD (pH 5.5): 4.83
ACD/BCF (pH 5.5): 2773.13
ACD/KOC (pH 5.5): 10140.83
ACD/LogD (pH 7.4): 4.83
ACD/BCF (pH 7.4): 2773.13
ACD/KOC (pH 7.4): 10140.83
Polar Surface Area: 0 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 28.5±3.0 dyne/cm
Molar Volume: 216.2±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) =  5.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  243.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0164  (Modified Grain method)
    Subcooled liquid VP: 0.0363 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):  1.434
       log Kow used: 5.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13253 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.05E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.834E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.32  (KowWin est)
  Log Kaw used:  0.315  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.005
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7663
   Biowin2 (Non-Linear Model)     :   0.8982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0813  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8451  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1782
   Biowin6 (MITI Non-Linear Model):   0.0618
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0940
 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):  4.84 Pa (0.0363 mm Hg)
  Log Koa (Koawin est  ): 5.005
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.2E-007 
       Octanol/air (Koa) model:  2.48E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.24E-005 
       Mackay model           :  4.96E-005 
       Octanol/air (Koa) model:  1.99E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 250.1198 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.513 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.271000 E-17 cm3/molecule-sec
      Half-Life =     0.217 Days (at 7E11 mol/cm3)
      Half-Life =      5.218 Hrs
   Fraction sorbed to airborne particulates (phi): 3.6E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7015
      Log Koc:  3.846 

 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 = 3.396 (BCF = 2490)
       log Kow used: 5.32 (estimated)

 Volatilization from Water:
    Henry LC:  0.0505 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.416  hours
    Half-Life from Model Lake :      130.5  hours   (5.439 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.88  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    60.21  percent
    Total to Air:               36.38  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.119           0.858        1000       
   Water     11.7            360          1000       
   Soil      62.1            720          1000       
   Sediment  26.1            3.24e+003    0          
     Persistence Time: 505 hr

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