ChemSpider 2D Image | 1-(4-Chlorophenyl)-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecane | C12H16ClNO3Si

1-(4-Chlorophenyl)-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecane

  • Molecular FormulaC12H16ClNO3Si
  • Average mass285.799 Da
  • Monoisotopic mass285.058807 Da
  • ChemSpider ID90808

More details:

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

1-(4-Chlorophenyl)-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecane [ACD/IUPAC Name]
1-(4-Chlorophényl)-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undécane [French] [ACD/IUPAC Name]
1-(4-Chlorphenyl)-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan [German] [ACD/IUPAC Name]
1-(p-Chlorophenyl)-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecane
2,8,9-Trioxa-5-aza-1-silabicyclo[3.3.3]undecane, 1-(4-chlorophenyl)- [ACD/Index Name]
2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecane, 1-(p-chlorophenyl)-
29025-67-0 [RN]
1-(4-Chlorophenyl)silatrane
1-(p-Chlorophenyl)-2,8, 9-trioxa-5-aza-1-silabicyclo[3.3.3]undecane
1-(p-Chlorophenyl)-2,8,9-trioxa-5-aza-1-silabicyclo(3.3.3)undecane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Caswell No. 213B [DBID]
EPA Pesticide Chemical Code 218300 [DBID]
NSC 310183 [DBID]
NSC310183 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      2343 (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: 29025670; 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: 1.3±0.1 g/cm3
Boiling Point: 309.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.1±3.0 kJ/mol
Flash Point: 141.2±27.9 °C
Index of Refraction: 1.570
Molar Refractivity: 73.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.59
ACD/LogD (pH 7.4): 1.37
ACD/BCF (pH 7.4): 6.27
ACD/KOC (pH 7.4): 123.53
Polar Surface Area: 31 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 42.6±5.0 dyne/cm
Molar Volume: 223.0±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) =  0.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000223 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):  4.112e+004
       log Kow used: 0.66 (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 :   5.07E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.985E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.66  (KowWin est)
  Log Kaw used:  -7.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.343
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2238
   Biowin2 (Non-Linear Model)     :   0.0050
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1062  (months      )
   Biowin4 (Primary Survey Model) :   2.9821  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0656
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7428
 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):  0.0297 Pa (0.000223 mm Hg)
  Log Koa (Koawin est  ): 8.343
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000101 
       Octanol/air (Koa) model:  5.41E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00363 
       Mackay model           :  0.00801 
       Octanol/air (Koa) model:  0.00431 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.6002 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.073 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00582 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.35E+004
      Log Koc:  4.922 

 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: 0.66 (estimated)

 Volatilization from Water:
    Henry LC:  5.07E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.952E+006  hours   (8.134E+004 days)
    Half-Life from Model Lake :  2.13E+007  hours   (8.874E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.00545         2.15         1000       
   Water     46.7            1.44e+003    1000       
   Soil      53.2            2.88e+003    1000       
   Sediment  0.0948          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

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