ChemSpider 2D Image | Phenylsilatrane | C12H17NO3Si

Phenylsilatrane

  • Molecular FormulaC12H17NO3Si
  • Average mass251.354 Da
  • Monoisotopic mass251.097763 Da
  • ChemSpider ID15566

More details:

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

1-Phenyl-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan [German] [ACD/IUPAC Name]
1-Phenyl-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecane [ACD/IUPAC Name]
1-Phenyl-2,8,9-trioxa-5-aza-1-sila-bicyclo[3.3.3]undecane
1-Phényl-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undécane [French] [ACD/IUPAC Name]
2,8,9-Trioxa-5-aza-1-silabicyclo[3.3.3]undecane, 1-phenyl- [ACD/Index Name]
2097-19-0 [RN]
218-263-7 [EINECS]
Phenylsilatrane [Wiki]
1-Fenylosilatranu [Polish]
1-Fenylosilatranu
More...

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

694OD9N65R [DBID]
BAS 01183760 [DBID]
HSDB 6334 [DBID]
UNII:694OD9N65R [DBID]
UNII-694OD9N65R [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1731 (estimated with error: 89) NIST Spectra mainlib_75349
      2242 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 1.2 m; Column type: Packed; Start T: 200 C; CAS no: 2097190; Active phase: Apiezon L; Substrate: Chromosorb W HP; Data type: Kovats RI; Authors: Shatz, V.D.; Belikov, V.A.; Zelchan, G.I.; Solomennikova, I.I.; Lukevics, E., Chromatography of organometallic and organometalloidal derivatives of amino alcohols. I. Retention indices of silatranes, J. Chromatogr., 174, 1979, 83-95.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 284.1±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.3±3.0 kJ/mol
Flash Point: 125.6±27.1 °C
Index of Refraction: 1.558
Molar Refractivity: 68.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.26
ACD/LogD (pH 5.5): -0.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.88
ACD/LogD (pH 7.4): 0.86
ACD/BCF (pH 7.4): 2.58
ACD/KOC (pH 7.4): 66.30
Polar Surface Area: 31 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 39.8±5.0 dyne/cm
Molar Volume: 212.0±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) =  0.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.24E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000673 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):  2.288e+005
       log Kow used: 0.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.84E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.191E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.02  (KowWin est)
  Log Kaw used:  -7.553  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.573
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5507
   Biowin2 (Non-Linear Model)     :   0.2720
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4109  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2020  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0390
   Biowin6 (MITI Non-Linear Model):   0.0279
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2178
 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):  0.0897 Pa (0.000673 mm Hg)
  Log Koa (Koawin est  ): 7.573
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.34E-005 
       Octanol/air (Koa) model:  9.18E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00121 
       Mackay model           :  0.00267 
       Octanol/air (Koa) model:  0.000734 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.1784 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.068 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00194 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.155E+004
      Log Koc:  4.712 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.02 (estimated)

 Volatilization from Water:
    Henry LC:  6.84E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.357E+006  hours   (5.655E+004 days)
    Half-Life from Model Lake :  1.48E+007  hours   (6.169E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00902         2.14         1000       
   Water     46.1            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.0895          8.1e+003     0          
     Persistence Time: 949 hr

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