ChemSpider 2D Image | 1,3-Heptadiyn-6-ol, 1-trimethylsilyl- | C10H16OSi

1,3-Heptadiyn-6-ol, 1-trimethylsilyl-

  • Molecular FormulaC10H16OSi
  • Average mass180.319 Da
  • Monoisotopic mass180.097046 Da
  • ChemSpider ID480966

More details:

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

1,3-Heptadiyn-6-ol, 1-trimethylsilyl-
4,6-Heptadiyn-2-ol, 7-(trimethylsilyl)- [ACD/Index Name]
7-(Trimethylsilyl)-4,6-heptadiin-2-ol [German] [ACD/IUPAC Name]
7-(Triméthylsilyl)-4,6-heptadiyn-2-ol [French] [ACD/IUPAC Name]
7-(Trimethylsilyl)-4,6-heptadiyn-2-ol [ACD/IUPAC Name]
7-(trimethylsilyl)hepta-4,6-diyn-2-ol
959039-79-3 [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: 239.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 55.4±6.0 kJ/mol
Flash Point: 98.7±27.9 °C
Index of Refraction: 1.475
Molar Refractivity: 54.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 3.56
ACD/BCF (pH 5.5): 296.85
ACD/KOC (pH 5.5): 2048.57
ACD/LogD (pH 7.4): 3.56
ACD/BCF (pH 7.4): 296.85
ACD/KOC (pH 7.4): 2048.57
Polar Surface Area: 20 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 31.6±3.0 dyne/cm
Molar Volume: 193.8±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  247.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00133  (Modified Grain method)
    Subcooled liquid VP: 0.00369 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):  310.1
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.518 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 :   1.37E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.018E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -4.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.482
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8204
   Biowin2 (Non-Linear Model)     :   0.8272
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9606  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7170  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3372
   Biowin6 (MITI Non-Linear Model):   0.2195
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5107
 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):  0.492 Pa (0.00369 mm Hg)
  Log Koa (Koawin est  ): 7.482
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.1E-006 
       Octanol/air (Koa) model:  7.45E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00022 
       Mackay model           :  0.000488 
       Octanol/air (Koa) model:  0.000595 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.4566 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.595 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.006000 E-17 cm3/molecule-sec
      Half-Life =   191.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000354 (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 = 1.787 (BCF = 61.17)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      575.2  hours   (23.97 days)
    Half-Life from Model Lake :       6388  hours   (266.2 days)

 Removal In Wastewater Treatment:
    Total removal:               8.26  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.316           3.19         1000       
   Water     24.9            360          1000       
   Soil      74.1            720          1000       
   Sediment  0.646           3.24e+003    0          
     Persistence Time: 462 hr

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