ChemSpider 2D Image | MFCD00151193 | C13H24Si

MFCD00151193

  • Molecular FormulaC13H24Si
  • Average mass208.415 Da
  • Monoisotopic mass208.164734 Da
  • ChemSpider ID3542382

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

1,3-Cyclopentadiene, 1,2,3,4,5-pentamethyl-5-(trimethylsilyl)- [ACD/Index Name]
25134-15-0 [RN]
87778-95-8 [RN]
MFCD00151193
Trimethyl(1,2,3,4,5-pentamethyl-2,4-cyclopentadien-1-yl)silan [German] [ACD/IUPAC Name]
Trimethyl(1,2,3,4,5-pentamethyl-2,4-cyclopentadien-1-yl)silane [ACD/IUPAC Name]
Triméthyl(1,2,3,4,5-pentaméthyl-2,4-cyclopentadién-1-yl)silane [French] [ACD/IUPAC Name]
Trimethyl(1,2,3,4,5-pentamethylcyclopenta-2,4-dien-1-yl)silane
(Pentamethylcyclopentadien-1-yl)trimethylsilane
(TRIMETHYLSILYL)CYCLOPENTADIENE, MIXTURE OF ISOMERS
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

453374_ALDRICH [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: 232.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.0±3.0 kJ/mol
Flash Point: 79.8±12.3 °C
Index of Refraction: 1.462
Molar Refractivity: 67.9±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.20
ACD/LogD (pH 5.5): 5.73
ACD/BCF (pH 5.5): 13373.73
ACD/KOC (pH 5.5): 31272.29
ACD/LogD (pH 7.4): 5.73
ACD/BCF (pH 7.4): 13373.73
ACD/KOC (pH 7.4): 31272.29
Polar Surface Area: 0 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 22.6±5.0 dyne/cm
Molar Volume: 246.6±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) =  6.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  219.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.115  (Modified Grain method)
    Subcooled liquid VP: 0.124 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):  0.0737
       log Kow used: 6.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.037777 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.279E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.71  (KowWin est)
  Log Kaw used:  1.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.914
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4644
   Biowin2 (Non-Linear Model)     :   0.1579
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5265  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3936  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1630
   Biowin6 (MITI Non-Linear Model):   0.0504
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1347
 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):  16.5 Pa (0.124 mm Hg)
  Log Koa (Koawin est  ): 4.914
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81E-007 
       Octanol/air (Koa) model:  2.01E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.55E-006 
       Mackay model           :  1.45E-005 
       Octanol/air (Koa) model:  1.61E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 351.1601 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.930 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1445.900635 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.141 Min
   Fraction sorbed to airborne particulates (phi): 1.05E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7700
      Log Koc:  3.887 

 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 = 4.467 (BCF = 2.928e+004)
       log Kow used: 6.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.53 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.474  hours
    Half-Life from Model Lake :      137.1  hours   (5.714 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.02  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    64.73  percent
    Total to Air:               34.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000482        0.0185       1000       
   Water     2.5             900          1000       
   Soil      26.3            1.8e+003     1000       
   Sediment  71.2            8.1e+003     0          
     Persistence Time: 2.49e+003 hr

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