ChemSpider 2D Image | 1-(Trimethylsilyl)-1-decyn-3-ol | C13H26OSi

1-(Trimethylsilyl)-1-decyn-3-ol

  • Molecular FormulaC13H26OSi
  • Average mass226.430 Da
  • Monoisotopic mass226.175293 Da
  • ChemSpider ID9130501

More details:

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

1-(Trimethylsilyl)-1-decin-3-ol [German] [ACD/IUPAC Name]
1-(Trimethylsilyl)-1-decyn-3-ol [ACD/IUPAC Name]
1-(Triméthylsilyl)-1-décyn-3-ol [French] [ACD/IUPAC Name]
1-Decyn-3-ol, 1-(trimethylsilyl)- [ACD/Index Name]
1-(TRIMETHYLSILYL)DEC-1-YN-3-OL
140149-76-4 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 289.5±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 61.4±6.0 kJ/mol
Flash Point: 128.9±19.8 °C
Index of Refraction: 1.455
Molar Refractivity: 70.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.44
ACD/LogD (pH 5.5): 5.66
ACD/BCF (pH 5.5): 11790.51
ACD/KOC (pH 5.5): 28575.36
ACD/LogD (pH 7.4): 5.66
ACD/BCF (pH 7.4): 11790.51
ACD/KOC (pH 7.4): 28575.36
Polar Surface Area: 20 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 28.5±3.0 dyne/cm
Molar Volume: 260.0±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) =  4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000113  (Modified Grain method)
    Subcooled liquid VP: 0.000345 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):  6.932
       log Kow used: 4.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16551 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.10E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.857E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -3.537  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.417
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9069
   Biowin2 (Non-Linear Model)     :   0.9402
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1571  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9196  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4471
   Biowin6 (MITI Non-Linear Model):   0.3888
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3229
 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):  0.046 Pa (0.000345 mm Hg)
  Log Koa (Koawin est  ): 8.417
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.52E-005 
       Octanol/air (Koa) model:  6.41E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00235 
       Mackay model           :  0.00519 
       Octanol/air (Koa) model:  0.0051 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.3218 E-12 cm3/molecule-sec
      Half-Life =     0.241 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.896 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): 0.00377 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  633.9
      Log Koc:  2.802 

 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 = 3.061 (BCF = 1152)
       log Kow used: 4.88 (estimated)

 Volatilization from Water:
    Henry LC:  7.1E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      125.6  hours   (5.234 days)
    Half-Life from Model Lake :       1497  hours   (62.36 days)

 Removal In Wastewater Treatment:
    Total removal:              73.58  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.85  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.476           5.79         1000       
   Water     19.1            360          1000       
   Soil      63.5            720          1000       
   Sediment  16.9            3.24e+003    0          
     Persistence Time: 547 hr

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