ChemSpider 2D Image | 2-(M-phenoxyphenoxy)-3-(2-trimethylsilylethyl) pyrazine | C21H24N2O2Si

2-(M-phenoxyphenoxy)-3-(2-trimethylsilylethyl) pyrazine

  • Molecular FormulaC21H24N2O2Si
  • Average mass364.513 Da
  • Monoisotopic mass364.160706 Da
  • ChemSpider ID451166

More details:

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

2-(3-Phenoxyphenoxy)-3-[2-(trimethylsilyl)ethyl]pyrazin [German] [ACD/IUPAC Name]
2-(3-Phenoxyphenoxy)-3-[2-(trimethylsilyl)ethyl]pyrazine [ACD/IUPAC Name]
2-(3-Phénoxyphénoxy)-3-[2-(triméthylsilyl)éthyl]pyrazine [French] [ACD/IUPAC Name]
2-(M-phenoxyphenoxy)-3-(2-trimethylsilylethyl) pyrazine
Pyrazine, 2-(3-phenoxyphenoxy)-3-[2-(trimethylsilyl)ethyl]- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 443.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.4±3.0 kJ/mol
Flash Point: 222.1±28.7 °C
Index of Refraction: 1.555
Molar Refractivity: 107.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.35
ACD/LogD (pH 5.5): 5.84
ACD/BCF (pH 5.5): 16120.11
ACD/KOC (pH 5.5): 35745.33
ACD/LogD (pH 7.4): 5.84
ACD/BCF (pH 7.4): 16120.39
ACD/KOC (pH 7.4): 35745.96
Polar Surface Area: 44 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 38.2±3.0 dyne/cm
Molar Volume: 335.1±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) =  6.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-008  (Modified Grain method)
    Subcooled liquid VP: 5.66E-007 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):  0.029
       log Kow used: 6.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0035932 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.60E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.836E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.14  (KowWin est)
  Log Kaw used:  -5.640  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.780
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0206
   Biowin2 (Non-Linear Model)     :   0.9910
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2245  (months      )
   Biowin4 (Primary Survey Model) :   3.4124  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1035
   Biowin6 (MITI Non-Linear Model):   0.0249
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0261
 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):  7.55E-005 Pa (5.66E-007 mm Hg)
  Log Koa (Koawin est  ): 11.780
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0398 
       Octanol/air (Koa) model:  0.148 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.589 
       Mackay model           :  0.761 
       Octanol/air (Koa) model:  0.922 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.9054 E-12 cm3/molecule-sec
      Half-Life =     0.512 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.140 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.675 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.036E+005
      Log Koc:  5.016 

 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 = 4.026 (BCF = 1.062e+004)
       log Kow used: 6.14 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.996E+004  hours   (831.8 days)
    Half-Life from Model Lake : 2.179E+005  hours   (9081 days)

 Removal In Wastewater Treatment:
    Total removal:              92.67  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.90  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0733          12.3         1000       
   Water     2.4             1.44e+003    1000       
   Soil      40.7            2.88e+003    1000       
   Sediment  56.8            1.3e+004     0          
     Persistence Time: 4.47e+003 hr

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