ChemSpider 2D Image | 2-{[(1E)-6-Methoxy-1-hexen-1-yl](dimethyl)silyl}pyridine | C14H23NOSi

2-{[(1E)-6-Methoxy-1-hexen-1-yl](dimethyl)silyl}pyridine

  • Molecular FormulaC14H23NOSi
  • Average mass249.424 Da
  • Monoisotopic mass249.154892 Da
  • ChemSpider ID9043969

  • Double-bond stereo - Double-bond stereo

More details:

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

2-{[(1E)-6-Methoxy-1-hexen-1-yl](dimethyl)silyl}pyridin [German] [ACD/IUPAC Name]
2-{[(1E)-6-Methoxy-1-hexen-1-yl](dimethyl)silyl}pyridine [ACD/IUPAC Name]
2-{[(1E)-6-Méthoxy-1-hexén-1-yl](diméthyl)silyl}pyridine [French] [ACD/IUPAC Name]
Pyridine, 2-[[(1E)-6-methoxy-1-hexen-1-yl]dimethylsilyl]- [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: 331.7±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.2±3.0 kJ/mol
Flash Point: 154.4±25.1 °C
Index of Refraction: 1.488
Molar Refractivity: 76.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.84
ACD/LogD (pH 5.5): 3.81
ACD/BCF (pH 5.5): 384.05
ACD/KOC (pH 5.5): 1995.55
ACD/LogD (pH 7.4): 4.12
ACD/BCF (pH 7.4): 794.59
ACD/KOC (pH 7.4): 4128.81
Polar Surface Area: 22 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 31.1±5.0 dyne/cm
Molar Volume: 265.9±5.0 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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000367  (Modified Grain method)
    Subcooled liquid VP: 0.00128 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):  2.802
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1323.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.69E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.299E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -4.503  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.103
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1269
   Biowin2 (Non-Linear Model)     :   0.0037
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4251  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4594  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1822
   Biowin6 (MITI Non-Linear Model):   0.0508
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5564
 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):  0.171 Pa (0.00128 mm Hg)
  Log Koa (Koawin est  ): 9.103
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76E-005 
       Octanol/air (Koa) model:  0.000311 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000635 
       Mackay model           :  0.0014 
       Octanol/air (Koa) model:  0.0243 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.4893 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  79.0893 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.795 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.623 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.00102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5024
      Log Koc:  3.701 

 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 = 2.843 (BCF = 696.8)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  7.69E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1204  hours   (50.17 days)
    Half-Life from Model Lake : 1.327E+004  hours   (552.8 days)

 Removal In Wastewater Treatment:
    Total removal:              61.18  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.60  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       0.124           3.34         1000       
   Water     14.6            900          1000       
   Soil      71.6            1.8e+003     1000       
   Sediment  13.7            8.1e+003     0          
     Persistence Time: 1.22e+003 hr

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