ChemSpider 2D Image | 1-(Trimethylsilyl)-1-dodecyn-4-ol | C15H30OSi

1-(Trimethylsilyl)-1-dodecyn-4-ol

  • Molecular FormulaC15H30OSi
  • Average mass254.484 Da
  • Monoisotopic mass254.206589 Da
  • ChemSpider ID9497748

More details:

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

1-(Trimethylsilyl)-1-dodecin-4-ol [German] [ACD/IUPAC Name]
1-(Trimethylsilyl)-1-dodecyn-4-ol [ACD/IUPAC Name]
1-(Triméthylsilyl)-1-dodécyn-4-ol [French] [ACD/IUPAC Name]
1-Dodecyn-4-ol, 1-(trimethylsilyl)- [ACD/Index Name]
1-(TRIMETHYLSILYL)DODEC-1-YN-4-OL
168336-43-4 [RN]
1-trimethylsilanyl-dodec-1-yn-4-ol

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

Density: 0.9±0.1 g/cm3
Boiling Point: 311.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 64.0±6.0 kJ/mol
Flash Point: 142.1±23.2 °C
Index of Refraction: 1.457
Molar Refractivity: 79.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.14
ACD/LogD (pH 5.5): 6.18
ACD/BCF (pH 5.5): 29015.58
ACD/KOC (pH 5.5): 54442.26
ACD/LogD (pH 7.4): 6.18
ACD/BCF (pH 7.4): 29015.58
ACD/KOC (pH 7.4): 54442.26
Polar Surface Area: 20 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 29.0±3.0 dyne/cm
Molar Volume: 293.1±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) =  5.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-005  (Modified Grain method)
    Subcooled liquid VP: 5.26E-005 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):  0.7056
       log Kow used: 5.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015686 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 :   1.25E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.220E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.87  (KowWin est)
  Log Kaw used:  -3.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8935
   Biowin2 (Non-Linear Model)     :   0.9134
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0951  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8791  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4625
   Biowin6 (MITI Non-Linear Model):   0.4006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3749
 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):  0.00701 Pa (5.26E-005 mm Hg)
  Log Koa (Koawin est  ): 9.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000428 
       Octanol/air (Koa) model:  0.000356 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0152 
       Mackay model           :  0.0331 
       Octanol/air (Koa) model:  0.0277 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.8046 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.630 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): 0.0242 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2156
      Log Koc:  3.334 

 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 = 2.818 (BCF = 657)
       log Kow used: 5.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      76.35  hours   (3.181 days)
    Half-Life from Model Lake :      966.7  hours   (40.28 days)

 Removal In Wastewater Treatment:
    Total removal:              91.51  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.73  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.269           5.26         1000       
   Water     8.59            360          1000       
   Soil      39.4            720          1000       
   Sediment  51.7            3.24e+003    0          
     Persistence Time: 882 hr

Click to predict properties on the Chemicalize site


Advertisement