ChemSpider 2D Image | 7-(Trimethylsilyl)-6-heptyn-2-ol | C10H20OSi

7-(Trimethylsilyl)-6-heptyn-2-ol

  • Molecular FormulaC10H20OSi
  • Average mass184.351 Da
  • Monoisotopic mass184.128342 Da
  • ChemSpider ID8759031

More details:

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

6-Heptyn-2-ol, 7-(trimethylsilyl)- [ACD/Index Name]
7-(Trimethylsilyl)-6-heptin-2-ol [German] [ACD/IUPAC Name]
7-(Trimethylsilyl)-6-heptyn-2-ol [ACD/IUPAC Name]
7-(Triméthylsilyl)-6-heptyn-2-ol [French] [ACD/IUPAC Name]
176502-41-3 [RN]
7-(trimethylsilyl)hept-6-yn-2-ol
MFCD30344801

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

Density: 0.9±0.1 g/cm3
Boiling Point: 221.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 53.2±6.0 kJ/mol
Flash Point: 87.5±22.6 °C
Index of Refraction: 1.450
Molar Refractivity: 56.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.94
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 246.77
ACD/KOC (pH 5.5): 1794.76
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 246.77
ACD/KOC (pH 7.4): 1794.76
Polar Surface Area: 20 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 27.3±3.0 dyne/cm
Molar Volume: 210.5±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  234.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00537  (Modified Grain method)
    Subcooled liquid VP: 0.00821 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):  207.1
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5029 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.290E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -3.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.316
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8185
   Biowin2 (Non-Linear Model)     :   0.8189
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9517  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7112  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4240
   Biowin6 (MITI Non-Linear Model):   0.3715
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5627
 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):  1.09 Pa (0.00821 mm Hg)
  Log Koa (Koawin est  ): 7.316
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.74E-006 
       Octanol/air (Koa) model:  5.08E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.9E-005 
       Mackay model           :  0.000219 
       Octanol/air (Koa) model:  0.000406 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.0827 E-12 cm3/molecule-sec
      Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.202 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000159 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  96.44
      Log Koc:  1.984 

 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 = 1.927 (BCF = 84.5)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  3.04E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      262.9  hours   (10.95 days)
    Half-Life from Model Lake :       2982  hours   (124.2 days)

 Removal In Wastewater Treatment:
    Total removal:              11.29  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.96  percent
    Total to Air:                0.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.606           6.4          1000       
   Water     24.5            360          1000       
   Soil      74              720          1000       
   Sediment  0.907           3.24e+003    0          
     Persistence Time: 466 hr

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