ChemSpider 2D Image | 1-Methyl-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.2]decane | C6H13NO3Si

1-Methyl-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.2]decane

  • Molecular FormulaC6H13NO3Si
  • Average mass175.258 Da
  • Monoisotopic mass175.066467 Da
  • ChemSpider ID9553716

More details:

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

1-Methyl-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.2]decan [German] [ACD/IUPAC Name]
1-Methyl-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.2]decane [ACD/IUPAC Name]
1-Méthyl-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.2]décane [French] [ACD/IUPAC Name]
2,8,9-Trioxa-5-aza-1-silabicyclo[3.3.2]decane, 1-methyl- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 205.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.2±3.0 kJ/mol
Flash Point: 78.3±27.3 °C
Index of Refraction: 1.486
Molar Refractivity: 43.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.36
ACD/LogD (pH 5.5): -0.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.17
ACD/LogD (pH 7.4): -0.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.89
Polar Surface Area: 31 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 31.1±5.0 dyne/cm
Molar Volume: 151.8±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) =  -1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  197.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.274  (Modified Grain method)
    Subcooled liquid VP: 0.38 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):  1e+006
       log Kow used: -1.14 (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 :   1.67E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.319E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.14  (KowWin est)
  Log Kaw used:  -5.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.026
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4588
   Biowin2 (Non-Linear Model)     :   0.1541
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5571  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3069  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2050
   Biowin6 (MITI Non-Linear Model):   0.1023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9184
 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):  50.7 Pa (0.38 mm Hg)
  Log Koa (Koawin est  ): 4.026
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.92E-008 
       Octanol/air (Koa) model:  2.61E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.14E-006 
       Mackay model           :  4.74E-006 
       Octanol/air (Koa) model:  2.08E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.9544 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.958 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.44E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1151
      Log Koc:  3.061 

 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: -1.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4643  hours   (193.4 days)
    Half-Life from Model Lake : 5.076E+004  hours   (2115 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.166           1.92         1000       
   Water     54.5            900          1000       
   Soil      45.3            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 569 hr

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