ChemSpider 2D Image | Trimethylsilyl (2Z)-2-(methoxyimino)-3-phenylpropanoate | C13H19NO3Si

Trimethylsilyl (2Z)-2-(methoxyimino)-3-phenylpropanoate

  • Molecular FormulaC13H19NO3Si
  • Average mass265.380 Da
  • Monoisotopic mass265.113434 Da
  • ChemSpider ID7875996
  • Double-bond stereo - Double-bond stereo


More details:






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

(2Z)-2-(Méthoxyimino)-3-phénylpropanoate de triméthylsilyle [French] [ACD/IUPAC Name]
Benzenepropanoic acid, α-(methoxyimino)-, trimethylsilyl ester, (αZ)- [ACD/Index Name]
Trimethylsilyl (2Z)-2-(methoxyimino)-3-phenylpropanoate [ACD/IUPAC Name]
Trimethylsilyl-(2Z)-2-(methoxyimino)-3-phenylpropanoat [German] [ACD/IUPAC Name]
Benzenepropanoic acid, α-(methoxyimino)-, trimethylsilyl ester

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

Density: 1.0±0.1 g/cm3
Boiling Point: 315.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.6±3.0 kJ/mol
Flash Point: 144.4±25.9 °C
Index of Refraction: 1.480
Molar Refractivity: 75.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 275.68
ACD/KOC (pH 5.5): 1942.89
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 275.68
ACD/KOC (pH 7.4): 1942.89
Polar Surface Area: 48 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 28.3±7.0 dyne/cm
Molar Volume: 264.1±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) =  5.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000384  (Modified Grain method)
    Subcooled liquid VP: 0.000786 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):  0.2583
       log Kow used: 5.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.777 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 :   1.35E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.191E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.71  (KowWin est)
  Log Kaw used:  -2.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.968
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8040
   Biowin2 (Non-Linear Model)     :   0.8343
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5599  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4012  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0903
   Biowin6 (MITI Non-Linear Model):   0.0101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1370
 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):  0.105 Pa (0.000786 mm Hg)
  Log Koa (Koawin est  ): 7.968
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.86E-005 
       Octanol/air (Koa) model:  2.28E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00103 
       Mackay model           :  0.00228 
       Octanol/air (Koa) model:  0.00182 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.4672 E-12 cm3/molecule-sec
      Half-Life =     1.654 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.847 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00166 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7961
      Log Koc:  3.901 

 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 = 3.696 (BCF = 4968)
       log Kow used: 5.71 (estimated)

 Volatilization from Water:
    Henry LC:  0.000135 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      8.728  hours
    Half-Life from Model Lake :      231.8  hours   (9.659 days)

 Removal In Wastewater Treatment:
    Total removal:              90.48  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    89.46  percent
    Total to Air:                0.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.752           39.7         1000       
   Water     5.19            900          1000       
   Soil      45.5            1.8e+003     1000       
   Sediment  48.5            8.1e+003     0          
     Persistence Time: 1.91e+003 hr




                    

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