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ChemSpider 2D Image | (1E)-2,3,4-Tris[(trimethylsilyl)oxy]butanal o-methyloxime | C14H35NO4Si3

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

  • Molecular FormulaC14H35NO4Si3
  • Average mass365.689 Da
  • Monoisotopic mass365.187378 Da
  • ChemSpider ID7876005
  • 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]butanal o-methyloxime
(1E)-N-Methoxy-2,3,4-tris[(trimethylsilyl)oxy]-1-butanimin [German] [ACD/IUPAC Name]
(1E)-N-Methoxy-2,3,4-tris[(trimethylsilyl)oxy]-1-butanimine [ACD/IUPAC Name]
(1E)-N-Méthoxy-2,3,4-tris[(triméthylsilyl)oxy]-1-butanimine [French] [ACD/IUPAC Name]
Butanal, 2,3,4-tris[(trimethylsilyl)oxy]-, O-methyloxime, (1E)- [ACD/Index Name]
Butanal, 2,3,4-tris[(trimethylsilyl)oxy]-, O-methyloxime, [R-(R*,R*)]-
D-(-)-Erythrose, tris(trimethylsilyl) ether, methyloxime (anti)
Erythrose, O-methyloxime, tris-O-(trimethylsilyl)-
L-(+)-Threose, tris(trimethylsilyl) ether, methyloxime (anti)

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

Density: 0.9±0.1 g/cm3
Boiling Point: 308.0±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.7±3.0 kJ/mol
Flash Point: 140.1±30.7 °C
Index of Refraction: 1.423
Molar Refractivity: 101.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.29
ACD/LogD (pH 5.5): 5.39
ACD/BCF (pH 5.5): 7417.15
ACD/KOC (pH 5.5): 20507.22
ACD/LogD (pH 7.4): 5.39
ACD/BCF (pH 7.4): 7417.15
ACD/KOC (pH 7.4): 20507.22
Polar Surface Area: 49 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 19.7±7.0 dyne/cm
Molar Volume: 397.6±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  13.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00228  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.933
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15049 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 :   3.52E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.741E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -2.842  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.622
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5734
   Biowin2 (Non-Linear Model)     :   0.1012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3910  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3201  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4743
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4312
 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):  0.304 Pa (0.00228 mm Hg)
  Log Koa (Koawin est  ): 6.622
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.87E-006 
       Octanol/air (Koa) model:  1.03E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000356 
       Mackay model           :  0.000789 
       Octanol/air (Koa) model:  8.22E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.5722 E-12 cm3/molecule-sec
      Half-Life =     0.230 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.756 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000573 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.298E+005
      Log Koc:  5.799 

 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 = 2.212 (BCF = 162.9)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  3.52E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      33.76  hours   (1.407 days)
    Half-Life from Model Lake :      528.6  hours   (22.03 days)

 Removal In Wastewater Treatment:
    Total removal:              22.44  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.70  percent
    Total to Air:                1.49  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.274           5.51         1000       
   Water     15.6            900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  2.19            8.1e+003     0          
     Persistence Time: 1.04e+003 hr




                    

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