ChemSpider 2D Image | 4-[(Trimethylsilyl)oxy]pyridine | C8H13NOSi

4-[(Trimethylsilyl)oxy]pyridine

  • Molecular FormulaC8H13NOSi
  • Average mass167.280 Da
  • Monoisotopic mass167.076645 Da
  • ChemSpider ID13957350

More details:

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

27248-04-0 [RN]
4-[(Trimethylsilyl)oxy]pyridin [German] [ACD/IUPAC Name]
4-[(Trimethylsilyl)oxy]pyridine [ACD/IUPAC Name]
4-[(Triméthylsilyl)oxy]pyridine [French] [ACD/IUPAC Name]
Pyridine, 4-[(trimethylsilyl)oxy]- [ACD/Index Name]
4-Hydroxypyridine, trimethylsilyl ether
MFCD18803433

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

Density: 1.0±0.1 g/cm3
Boiling Point: 178.4±13.0 °C at 760 mmHg
Vapour Pressure: 1.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.8±3.0 kJ/mol
Flash Point: 61.7±19.8 °C
Index of Refraction: 1.471
Molar Refractivity: 49.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.75
ACD/LogD (pH 5.5): -0.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.18
ACD/LogD (pH 7.4): 0.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 25.53
Polar Surface Area: 22 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 26.2±3.0 dyne/cm
Molar Volume: 175.4±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  200.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.352  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  338.8
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56099 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.83E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.287E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -3.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.155
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5133
   Biowin2 (Non-Linear Model)     :   0.2680
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6153  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5876  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2151
   Biowin6 (MITI Non-Linear Model):   0.0976
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8567
 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):  42.9 Pa (0.322 mm Hg)
  Log Koa (Koawin est  ): 6.155
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.99E-008 
       Octanol/air (Koa) model:  3.51E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.52E-006 
       Mackay model           :  5.59E-006 
       Octanol/air (Koa) model:  2.81E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.5294 E-12 cm3/molecule-sec
      Half-Life =     2.361 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.338 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.06E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  420.4
      Log Koc:  2.624 

 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 = 1.348 (BCF = 22.29)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  7.83E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      98.03  hours   (4.085 days)
    Half-Life from Model Lake :       1178  hours   (49.08 days)

 Removal In Wastewater Treatment:
    Total removal:               4.06  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.53  percent
    Total to Air:                0.43  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.62            56.7         1000       
   Water     21.2            900          1000       
   Soil      76.9            1.8e+003     1000       
   Sediment  0.236           8.1e+003     0          
     Persistence Time: 969 hr

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