ChemSpider 2D Image | Trimethylsilyl (2E)-2-(methoxyimino)butanoate | C8H17NO3Si

Trimethylsilyl (2E)-2-(methoxyimino)butanoate

  • Molecular FormulaC8H17NO3Si
  • Average mass203.311 Da
  • Monoisotopic mass203.097763 Da
  • ChemSpider ID7876019

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-(Méthoxyimino)butanoate de triméthylsilyle [French] [ACD/IUPAC Name]
Butanoic acid, 2-(methoxyimino)-, trimethylsilyl ester
Butanoic acid, 2-(methoxyimino)-, trimethylsilyl ester, (2E)- [ACD/Index Name]
Trimethylsilyl (2E)-2-(methoxyimino)butanoate [ACD/IUPAC Name]
Trimethylsilyl-(2E)-2-(methoxyimino)butanoat [German] [ACD/IUPAC Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 207.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.3±3.0 kJ/mol
Flash Point: 79.0±22.6 °C
Index of Refraction: 1.428
Molar Refractivity: 54.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 42.21
ACD/KOC (pH 5.5): 507.05
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 42.21
ACD/KOC (pH 7.4): 507.05
Polar Surface Area: 48 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 23.2±7.0 dyne/cm
Molar Volume: 211.2±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  214.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -12.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.175  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.129
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  652.84 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 :   2.23E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.639E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -1.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.530
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6508
   Biowin2 (Non-Linear Model)     :   0.5304
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7499  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5544  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1587
   Biowin6 (MITI Non-Linear Model):   0.0564
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4642
 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):  21.6 Pa (0.162 mm Hg)
  Log Koa (Koawin est  ): 5.530
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.39E-007 
       Octanol/air (Koa) model:  8.32E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.02E-006 
       Mackay model           :  1.11E-005 
       Octanol/air (Koa) model:  6.65E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.7894 E-12 cm3/molecule-sec
      Half-Life =     5.977 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    71.730 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.06E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  365
      Log Koc:  2.562 

 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 = 2.759 (BCF = 574.5)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  0.00223 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.829  hours
    Half-Life from Model Lake :      139.5  hours   (5.813 days)

 Removal In Wastewater Treatment:
    Total removal:              71.05  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    47.21  percent
    Total to Air:               23.47  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.69            143          1000       
   Water     8.43            900          1000       
   Soil      81.7            1.8e+003     1000       
   Sediment  6.18            8.1e+003     0          
     Persistence Time: 983 hr

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