ChemSpider 2D Image | Trimethylsilyl (2E)-2-(methoxyimino)hexanoate | C10H21NO3Si

Trimethylsilyl (2E)-2-(methoxyimino)hexanoate

  • Molecular FormulaC10H21NO3Si
  • Average mass231.364 Da
  • Monoisotopic mass231.129074 Da
  • ChemSpider ID7876023

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-(Méthoxyimino)hexanoate de triméthylsilyle [French] [ACD/IUPAC Name]
Hexanoic acid, 2-(methoxyimino)-, trimethylsilyl ester
Hexanoic acid, 2-(methoxyimino)-, trimethylsilyl ester, (2E)- [ACD/Index Name]
Trimethylsilyl (2E)-2-(methoxyimino)hexanoate [ACD/IUPAC Name]
Trimethylsilyl-(2E)-2-(methoxyimino)hexanoat [German] [ACD/IUPAC Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 247.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.4±3.0 kJ/mol
Flash Point: 103.2±22.6 °C
Index of Refraction: 1.435
Molar Refractivity: 63.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.49
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 142.12
ACD/KOC (pH 5.5): 1209.13
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 142.12
ACD/KOC (pH 7.4): 1209.13
Polar Surface Area: 48 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 24.3±7.0 dyne/cm
Molar Volume: 243.4±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) =  5.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  251.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  9.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0257  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.6316
       log Kow used: 5.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.647 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 :   3.92E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.239E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.47  (KowWin est)
  Log Kaw used:  -0.795  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.265
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7458
   Biowin2 (Non-Linear Model)     :   0.8273
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9862  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7830  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1741
   Biowin6 (MITI Non-Linear Model):   0.0591
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1985
 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):  3.36 Pa (0.0252 mm Hg)
  Log Koa (Koawin est  ): 6.265
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.93E-007 
       Octanol/air (Koa) model:  4.52E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.22E-005 
       Mackay model           :  7.14E-005 
       Octanol/air (Koa) model:  3.61E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.6155 E-12 cm3/molecule-sec
      Half-Life =     2.317 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.809 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.18E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1242
      Log Koc:  3.094 

 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 = 3.516 (BCF = 3278)
       log Kow used: 5.47 (estimated)

 Volatilization from Water:
    Henry LC:  0.00392 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.779  hours
    Half-Life from Model Lake :        147  hours   (6.123 days)

 Removal In Wastewater Treatment:
    Total removal:              90.05  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    81.41  percent
    Total to Air:                8.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.33            55.6         1000       
   Water     9.9             360          1000       
   Soil      57.1            720          1000       
   Sediment  29.6            3.24e+003    0          
     Persistence Time: 603 hr

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