ChemSpider 2D Image | Trimethylsilyl (2Z)-2-(methoxyimino)-3-(4-[(trimethylsilyl)oxy]phenyl)propanoate | C16H27NO4Si2

Trimethylsilyl (2Z)-2-(methoxyimino)-3-(4-[(trimethylsilyl)oxy]phenyl)propanoate

  • Molecular FormulaC16H27NO4Si2
  • Average mass353.561 Da
  • Monoisotopic mass353.147858 Da
  • ChemSpider ID7876024

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-(Méthoxyimino)-3-{4-[(triméthylsilyl)oxy]phényl}propanoate de triméthylsilyle [French] [ACD/IUPAC Name]
Benzenepropanoic acid, α-(methoxyimino)-4-[(trimethylsilyl)oxy]-, trimethylsilyl ester, (αZ)- [ACD/Index Name]
Trimethylsilyl (2Z)-2-(methoxyimino)-3-(4-[(trimethylsilyl)oxy]phenyl)propanoate
Trimethylsilyl (2Z)-2-(methoxyimino)-3-{4-[(trimethylsilyl)oxy]phenyl}propanoate [ACD/IUPAC Name]
Trimethylsilyl-(2Z)-2-(methoxyimino)-3-{4-[(trimethylsilyl)oxy]phenyl}propanoat [German] [ACD/IUPAC Name]
Benzenepropanoic acid, α-(methoxyimino)-4-[(trimethylsilyl)oxy]-, trimethylsilyl ester

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

Density: 1.0±0.1 g/cm3
Boiling Point: 366.1±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.3±3.0 kJ/mol
Flash Point: 175.2±30.7 °C
Index of Refraction: 1.468
Molar Refractivity: 98.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 0.83
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 20.08
ACD/KOC (pH 5.5): 297.93
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 20.08
ACD/KOC (pH 7.4): 297.93
Polar Surface Area: 57 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 25.1±7.0 dyne/cm
Molar Volume: 355.4±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) =  7.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-005  (Modified Grain method)
    Subcooled liquid VP: 6.88E-005 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):  0.002042
       log Kow used: 7.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5388 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 :   1.50E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.871E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.56  (KowWin est)
  Log Kaw used:  -2.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.772
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6339
   Biowin2 (Non-Linear Model)     :   0.1923
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3430  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2691  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3597
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2244
 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):  0.00917 Pa (6.88E-005 mm Hg)
  Log Koa (Koawin est  ): 9.772
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000327 
       Octanol/air (Koa) model:  0.00145 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0117 
       Mackay model           :  0.0255 
       Octanol/air (Koa) model:  0.104 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.2696 E-12 cm3/molecule-sec
      Half-Life =     0.378 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.540 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0186 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.014E+005
      Log Koc:  5.006 

 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 = 4.036 (BCF = 1.087e+004)
       log Kow used: 7.56 (estimated)

 Volatilization from Water:
    Henry LC:  0.00015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.258  hours
    Half-Life from Model Lake :      258.7  hours   (10.78 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.126           9.08         1000       
   Water     1.97            900          1000       
   Soil      28.3            1.8e+003     1000       
   Sediment  69.6            8.1e+003     0          
     Persistence Time: 3.07e+003 hr

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