ChemSpider 2D Image | (1Z)-1-{3-Methoxy-4-[(trimethylsilyl)oxy]phenyl}-N-[(trimethylsilyl)oxy]ethanimine | C15H27NO3Si2

(1Z)-1-{3-Methoxy-4-[(trimethylsilyl)oxy]phenyl}-N-[(trimethylsilyl)oxy]ethanimine

  • Molecular FormulaC15H27NO3Si2
  • Average mass325.551 Da
  • Monoisotopic mass325.152954 Da
  • ChemSpider ID7843480

  • Double-bond stereo - Double-bond stereo

More details:

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

(1Z)-1-{3-Methoxy-4-[(trimethylsilyl)oxy]phenyl}-N-[(trimethylsilyl)oxy]ethanimin [German] [ACD/IUPAC Name]
(1Z)-1-{3-Methoxy-4-[(trimethylsilyl)oxy]phenyl}-N-[(trimethylsilyl)oxy]ethanimine [ACD/IUPAC Name]
(1Z)-1-{3-Méthoxy-4-[(triméthylsilyl)oxy]phényl}-N-[(triméthylsilyl)oxy]éthanimine [French] [ACD/IUPAC Name]
Ethanone, 1-[3-methoxy-4-[(trimethylsilyl)oxy]phenyl]-, O-(trimethylsilyl)oxime, (1Z)- [ACD/Index Name]
Acetophenone, 4-hydroxy-3-methoxy, oxime, bis-TMS

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

Density: 1.0±0.1 g/cm3
Boiling Point: 320.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.0±3.0 kJ/mol
Flash Point: 147.7±27.9 °C
Index of Refraction: 1.458
Molar Refractivity: 93.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.81
ACD/LogD (pH 5.5): 1.96
ACD/BCF (pH 5.5): 18.17
ACD/KOC (pH 5.5): 277.35
ACD/LogD (pH 7.4): 1.96
ACD/BCF (pH 7.4): 18.17
ACD/KOC (pH 7.4): 277.35
Polar Surface Area: 40 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 22.6±7.0 dyne/cm
Molar Volume: 341.2±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) =  8.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.81E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000285 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):  0.001265
       log Kow used: 8.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.60983 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.645E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.01  (KowWin est)
  Log Kaw used:  -2.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.127
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7245
   Biowin2 (Non-Linear Model)     :   0.6534
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4216  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4552  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0332
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0912
 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):  0.038 Pa (0.000285 mm Hg)
  Log Koa (Koawin est  ): 10.127
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.89E-005 
       Octanol/air (Koa) model:  0.00329 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00284 
       Mackay model           :  0.00628 
       Octanol/air (Koa) model:  0.208 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.8752 E-12 cm3/molecule-sec
      Half-Life =     0.249 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.994 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00456 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.097E+005
      Log Koc:  5.040 

 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 = 3.433 (BCF = 2710)
       log Kow used: 8.01 (estimated)

 Volatilization from Water:
    Henry LC:  0.000187 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7.49  hours
    Half-Life from Model Lake :        233  hours   (9.709 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0858          5.99         1000       
   Water     1.93            900          1000       
   Soil      28.1            1.8e+003     1000       
   Sediment  69.9            8.1e+003     0          
     Persistence Time: 3.09e+003 hr

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