ChemSpider 2D Image | 5-Butyldimethylsilyloxy-2,6-dimethylnon-1-en-3-yne | C17H32OSi

5-Butyldimethylsilyloxy-2,6-dimethylnon-1-en-3-yne

  • Molecular FormulaC17H32OSi
  • Average mass280.521 Da
  • Monoisotopic mass280.222229 Da
  • ChemSpider ID462743

More details:

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

5-Butyldimethylsilyloxy-2,6-dimethylnon-1-en-3-yne
Butyl[(2,6-dimethyl-1-nonen-3-in-5-yl)oxy]dimethylsilan [German] [ACD/IUPAC Name]
Butyl[(2,6-dimethyl-1-nonen-3-yn-5-yl)oxy]dimethylsilane [ACD/IUPAC Name]
Butyl[(2,6-diméthyl-1-nonén-3-yn-5-yl)oxy]diméthylsilane [French] [ACD/IUPAC Name]
Silane, butyldimethyl[[4-methyl-1-(1-methylbutyl)-4-penten-2-yn-1-yl]oxy]- [ACD/Index Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 314.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.3±3.0 kJ/mol
Flash Point: 143.7±13.4 °C
Index of Refraction: 1.450
Molar Refractivity: 88.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 7.94
ACD/LogD (pH 5.5): 6.43
ACD/BCF (pH 5.5): 45471.29
ACD/KOC (pH 5.5): 75091.50
ACD/LogD (pH 7.4): 6.43
ACD/BCF (pH 7.4): 45471.29
ACD/KOC (pH 7.4): 75091.50
Polar Surface Area: 9 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 26.0±3.0 dyne/cm
Molar Volume: 330.2±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) =  7.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000764  (Modified Grain method)
    Subcooled liquid VP: 0.00248 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):  0.009589
       log Kow used: 7.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.78106 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Silanes (alkoxy)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.29E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.941E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.28  (KowWin est)
  Log Kaw used:  0.244  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.036
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7224
   Biowin2 (Non-Linear Model)     :   0.7045
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8776  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7121  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0381
   Biowin6 (MITI Non-Linear Model):   0.0307
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3079
 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):  0.331 Pa (0.00248 mm Hg)
  Log Koa (Koawin est  ): 7.036
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.07E-006 
       Octanol/air (Koa) model:  2.67E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000328 
       Mackay model           :  0.000725 
       Octanol/air (Koa) model:  0.000213 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.5853 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.120 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.140500 E-17 cm3/molecule-sec
      Half-Life =     1.005 Days (at 7E11 mol/cm3)
      Half-Life =     24.116 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000526 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.056E+005
      Log Koc:  5.313 

 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 = 4.422 (BCF = 2.642e+004)
       log Kow used: 7.28 (estimated)

 Volatilization from Water:
    Henry LC:  0.0429 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.732  hours
    Half-Life from Model Lake :      159.3  hours   (6.639 days)

 Removal In Wastewater Treatment:
    Total removal:              94.18  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    91.82  percent
    Total to Air:                1.61  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0825          2.05         1000       
   Water     3.96            360          1000       
   Soil      29              720          1000       
   Sediment  66.9            3.24e+003    0          
     Persistence Time: 1.19e+003 hr

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