ChemSpider 2D Image | (3Z)-3-Decen-1-yn-1-yl(trimethyl)silane | C13H24Si

(3Z)-3-Decen-1-yn-1-yl(trimethyl)silane

  • Molecular FormulaC13H24Si
  • Average mass208.415 Da
  • Monoisotopic mass208.164734 Da
  • ChemSpider ID9576431
  • Double-bond stereo - Double-bond stereo


More details:






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

(3Z)-3-Decen-1-in-1-yl(trimethyl)silan [German] [ACD/IUPAC Name]
(3Z)-3-Decen-1-yn-1-yl(trimethyl)silane [ACD/IUPAC Name]
(3Z)-3-Décén-1-yn-1-yl(triméthyl)silane [French] [ACD/IUPAC Name]
Silane, (3Z)-3-decen-1-yn-1-yltrimethyl- [ACD/Index Name]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 250.1±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.8±3.0 kJ/mol
Flash Point: 91.4±10.7 °C
Index of Refraction: 1.452
Molar Refractivity: 69.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.48
ACD/LogD (pH 5.5): 5.92
ACD/BCF (pH 5.5): 18457.42
ACD/KOC (pH 5.5): 39383.30
ACD/LogD (pH 7.4): 5.92
ACD/BCF (pH 7.4): 18457.42
ACD/KOC (pH 7.4): 39383.30
Polar Surface Area: 0 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 25.3±3.0 dyne/cm
Molar Volume: 255.8±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) =  6.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  243.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0257  (Modified Grain method)
    Subcooled liquid VP: 0.0374 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):  0.1977
       log Kow used: 6.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0082778 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.565E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.21  (KowWin est)
  Log Kaw used:  0.930  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.280
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7568
   Biowin2 (Non-Linear Model)     :   0.8691
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0369  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8161  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3532
   Biowin6 (MITI Non-Linear Model):   0.2299
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1830
 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):  4.99 Pa (0.0374 mm Hg)
  Log Koa (Koawin est  ): 5.280
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.02E-007 
       Octanol/air (Koa) model:  4.68E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.17E-005 
       Mackay model           :  4.81E-005 
       Octanol/air (Koa) model:  3.74E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.4229 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 113.3029 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.241 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.133 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.571750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.140500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.004 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.005 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 3.49E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.294E+004
      Log Koc:  4.112 

 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 = 4.080 (BCF = 1.203e+004)
       log Kow used: 6.21 (estimated)

 Volatilization from Water:
    Henry LC:  0.208 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.477  hours
    Half-Life from Model Lake :      137.2  hours   (5.715 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    68.98  percent
    Total to Air:               28.52  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.155           2.36         1000       
   Water     5.98            360          1000       
   Soil      37.3            720          1000       
   Sediment  56.5            3.24e+003    0          
     Persistence Time: 879 hr




                    

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