ChemSpider 2D Image | (1E)-2,3-Bis[(trimethylsilyl)oxy]propanal o-methyloxime | C10H25NO3Si2

(1E)-2,3-Bis[(trimethylsilyl)oxy]propanal o-methyloxime

  • Molecular FormulaC10H25NO3Si2
  • Average mass263.481 Da
  • Monoisotopic mass263.137299 Da
  • ChemSpider ID7875981

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-2,3-Bis[(trimethylsilyl)oxy]propanal o-methyloxime
(1E)-N-Methoxy-2,3-bis[(trimethylsilyl)oxy]-1-propanimin [German] [ACD/IUPAC Name]
(1E)-N-Methoxy-2,3-bis[(trimethylsilyl)oxy]-1-propanimine [ACD/IUPAC Name]
(1E)-N-Méthoxy-2,3-bis[(triméthylsilyl)oxy]-1-propanimine [French] [ACD/IUPAC Name]
Propanal, 2,3-bis[(trimethylsilyl)oxy]-, O-methyloxime, (1E)- [ACD/Index Name]
Propanal, 2,3-bis[(trimethylsilyl)oxy]-, O-methyloxime, (S)-

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

Density: 0.9±0.1 g/cm3
Boiling Point: 224.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.2±3.0 kJ/mol
Flash Point: 89.3±30.1 °C
Index of Refraction: 1.416
Molar Refractivity: 72.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 3.26
ACD/BCF (pH 5.5): 177.24
ACD/KOC (pH 5.5): 1416.22
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 177.24
ACD/KOC (pH 7.4): 1416.22
Polar Surface Area: 40 Å2
Polarizability: 28.9±0.5 10-24cm3
Surface Tension: 19.9±7.0 dyne/cm
Molar Volume: 290.1±7.0 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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  235.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  0.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0588  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  193.8
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17902 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 :   1.21E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.052E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -2.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.666
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6221
   Biowin2 (Non-Linear Model)     :   0.3246
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6169  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4676  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1208
   Biowin6 (MITI Non-Linear Model):   0.0089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0266
 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):  7.45 Pa (0.0559 mm Hg)
  Log Koa (Koawin est  ): 4.666
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.03E-007 
       Octanol/air (Koa) model:  1.14E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.45E-005 
       Mackay model           :  3.22E-005 
       Octanol/air (Koa) model:  9.1E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.2197 E-12 cm3/molecule-sec
      Half-Life =     0.379 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.548 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.34E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.627E+004
      Log Koc:  4.419 

 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 = 1.113 (BCF = 12.98)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  0.000121 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.511  hours
    Half-Life from Model Lake :      239.9  hours   (9.994 days)

 Removal In Wastewater Treatment:
    Total removal:               8.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  percent
    Total to Air:                5.71  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.01            9.1          1000       
   Water     23.2            900          1000       
   Soil      75.6            1.8e+003     1000       
   Sediment  0.149           8.1e+003     0          
     Persistence Time: 634 hr

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