ChemSpider 2D Image | (3E)-3-Hepten-1-yn-1-yl(dimethyl)(2-methyl-2-propanyl)silane | C13H24Si

(3E)-3-Hepten-1-yn-1-yl(dimethyl)(2-methyl-2-propanyl)silane

  • Molecular FormulaC13H24Si
  • Average mass208.415 Da
  • Monoisotopic mass208.164734 Da
  • ChemSpider ID8711760

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E)-3-Hepten-1-in-1-yl(dimethyl)(2-methyl-2-propanyl)silan [German] [ACD/IUPAC Name]
(3E)-3-Hepten-1-yn-1-yl(dimethyl)(2-methyl-2-propanyl)silane [ACD/IUPAC Name]
(3E)-3-Heptén-1-yn-1-yl(diméthyl)(2-méthyl-2-propanyl)silane [French] [ACD/IUPAC Name]
Silane, (1,1-dimethylethyl)-(3E)-3-hepten-1-yn-1-yldimethyl- [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: 241.3±7.0 °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: 84.3±10.7 °C
Index of Refraction: 1.452
Molar Refractivity: 69.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.11
ACD/LogD (pH 5.5): 5.32
ACD/BCF (pH 5.5): 6442.72
ACD/KOC (pH 5.5): 18540.57
ACD/LogD (pH 7.4): 5.32
ACD/BCF (pH 7.4): 6442.72
ACD/KOC (pH 7.4): 18540.57
Polar Surface Area: 0 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 24.5±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) =  6.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  225.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0742  (Modified Grain method)
    Subcooled liquid VP: 0.0944 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):  0.2459
       log Kow used: 6.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020374 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]:  8.275E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.10  (KowWin est)
  Log Kaw used:  0.930  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.170
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5728
   Biowin2 (Non-Linear Model)     :   0.5423
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8248  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6627  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2734
   Biowin6 (MITI Non-Linear Model):   0.1131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3884
 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):  12.6 Pa (0.0944 mm Hg)
  Log Koa (Koawin est  ): 5.170
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.38E-007 
       Octanol/air (Koa) model:  3.63E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.61E-006 
       Mackay model           :  1.91E-005 
       Octanol/air (Koa) model:  2.9E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.5360 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 109.4160 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.290 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.173 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): 1.38E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9527
      Log Koc:  3.979 

 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 = 3.995 (BCF = 9878)
       log Kow used: 6.10 (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:              98.11  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    67.08  percent
    Total to Air:               30.71  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.178           2.45         1000       
   Water     6.51            360          1000       
   Soil      39.3            720          1000       
   Sediment  54              3.24e+003    0          
     Persistence Time: 823 hr

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