ChemSpider 2D Image | (1E)-2,3,4-Tris[(trimethylsilyl)oxy]-3-([(trimethylsilyl)oxy]methyl)butanal o-methyloxime | C18H45NO5Si4

(1E)-2,3,4-Tris[(trimethylsilyl)oxy]-3-([(trimethylsilyl)oxy]methyl)butanal o-methyloxime

  • Molecular FormulaC18H45NO5Si4
  • Average mass467.896 Da
  • Monoisotopic mass467.237488 Da
  • ChemSpider ID7875992

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-2,3,4-Tris[(trimethylsilyl)oxy]-3-([(trimethylsilyl)oxy]methyl)butanal o-methyloxime
(1E)-N-Methoxy-2,3,4-tris[(trimethylsilyl)oxy]-3-{[(trimethylsilyl)oxy]methyl}-1-butanimin [German] [ACD/IUPAC Name]
(1E)-N-Methoxy-2,3,4-tris[(trimethylsilyl)oxy]-3-{[(trimethylsilyl)oxy]methyl}-1-butanimine [ACD/IUPAC Name]
(1E)-N-Méthoxy-2,3,4-tris[(triméthylsilyl)oxy]-3-{[(triméthylsilyl)oxy]méthyl}-1-butanimine [French] [ACD/IUPAC Name]
Butanal, 2,3,4-tris[(trimethylsilyl)oxy]-3-[[(trimethylsilyl)oxy]methyl]-, O-methyloxime, (1E)- [ACD/Index Name]
Butanal, 2,3,4-tris[(trimethylsilyl)oxy]-3-[[(trimethylsilyl)oxy]methyl]-, O-methyloxime, (S)-

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 388.1±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 61.2±3.0 kJ/mol
Flash Point: 188.5±30.7 °C
Index of Refraction: 1.424
Molar Refractivity: 130.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 9.42
ACD/LogD (pH 5.5): 7.91
ACD/BCF (pH 5.5): 605692.69
ACD/KOC (pH 5.5): 479188.84
ACD/LogD (pH 7.4): 7.91
ACD/BCF (pH 7.4): 605692.69
ACD/KOC (pH 7.4): 479188.84
Polar Surface Area: 59 Å2
Polarizability: 51.6±0.5 10-24cm3
Surface Tension: 19.9±7.0 dyne/cm
Molar Volume: 510.3±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) =  5.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.13E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000178 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):  0.03812
       log Kow used: 5.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10221 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 :   1.03E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.313E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.24  (KowWin est)
  Log Kaw used:  -3.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.616
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3409
   Biowin2 (Non-Linear Model)     :   0.0047
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9530  (months      )
   Biowin4 (Primary Survey Model) :   3.0192  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6094
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8123
 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):  0.0237 Pa (0.000178 mm Hg)
  Log Koa (Koawin est  ): 8.616
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000126 
       Octanol/air (Koa) model:  0.000101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00454 
       Mackay model           :  0.01 
       Octanol/air (Koa) model:  0.00805 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.0330 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.351 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00728 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.434E+007
      Log Koc:  7.157 

 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 = 3.338 (BCF = 2178)
       log Kow used: 5.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      125.2  hours   (5.215 days)
    Half-Life from Model Lake :       1547  hours   (64.45 days)

 Removal In Wastewater Treatment:
    Total removal:              84.00  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.22  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0536          2.7          1000       
   Water     7.06            1.44e+003    1000       
   Soil      56.9            2.88e+003    1000       
   Sediment  36              1.3e+004     0          
     Persistence Time: 2.43e+003 hr

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