ChemSpider 2D Image | NSC 176274 | C8H14Si

NSC 176274

  • Molecular FormulaC8H14Si
  • Average mass138.282 Da
  • Monoisotopic mass138.086472 Da
  • ChemSpider ID82435

More details:






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

1,3-Cyclopentadiene, 5-(trimethylsilyl)- [ACD/Index Name]
2,4-Cyclopentadien-1-yl(trimethyl)silan [German] [ACD/IUPAC Name]
2,4-Cyclopentadien-1-yl(trimethyl)silane [ACD/IUPAC Name]
2,4-Cyclopentadién-1-yl(triméthyl)silane [French] [ACD/IUPAC Name]
2,4-Cyclopentadien-1-yltrimethylsilane
3559-74-8 [RN]
5-(Trimethylsilyl)-1,3-cyclopentadiene
5-trimethylsilylcyclopentadiene
Cyclopenta-2,4-dien-1-yl(trimethyl)silane
MFCD00010666 [MDL number]
More...

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

257885_ALDRICH [DBID]
NSC176274 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 150.2±9.0 °C at 760 mmHg
Vapour Pressure: 4.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.1±3.0 kJ/mol
Flash Point: 29.7±12.3 °C
Index of Refraction: 1.465
Molar Refractivity: 45.6±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 287.49
ACD/KOC (pH 5.5): 2002.11
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 287.49
ACD/KOC (pH 7.4): 2002.11
Polar Surface Area: 0 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 21.2±5.0 dyne/cm
Molar Volume: 165.0±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  133.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -54.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.54  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  28.63
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1331 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.428E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  0.893  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.177
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6817
   Biowin2 (Non-Linear Model)     :   0.7398
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8936  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6482  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3392
   Biowin6 (MITI Non-Linear Model):   0.1941
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3427
 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):  1.05E+003 Pa (7.89 mm Hg)
  Log Koa (Koawin est  ): 3.177
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.85E-009 
       Octanol/air (Koa) model:  3.69E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.03E-007 
       Mackay model           :  2.28E-007 
       Octanol/air (Koa) model:  2.95E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.8146 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.892 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    32.000000 E-17 cm3/molecule-sec
      Half-Life =     0.036 Days (at 7E11 mol/cm3)
      Half-Life =     51.570 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.66E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  640.2
      Log Koc:  2.806 

 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 = 2.432 (BCF = 270.2)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  0.191 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.204  hours
    Half-Life from Model Lake :      111.7  hours   (4.656 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.86  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:    19.40  percent
    Total to Air:               79.39  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.561           0.58         1000       
   Water     53.3            360          1000       
   Soil      38.2            720          1000       
   Sediment  7.91            3.24e+003    0          
     Persistence Time: 115 hr




                    

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