Found 22 results

Search term: MF = 'C_{21}H_{39}NO_{4}Si'
ChemSpider 2D Image | (1E)-3-[(1'S,3a'S,4'S,7a'S)-1'-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-7a'-methyloctahydrospiro[1,3-dioxolane-2,5'-inden]-4'-yl]-N-hydroxy-1-propanimine | C21H39NO4Si

(1E)-3-[(1'S,3a'S,4'S,7a'S)-1'-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-7a'-methyloctahydrospiro[1,3-dioxolane-2,5'-inden]-4'-yl]-N-hydroxy-1-propanimine

  • Molecular FormulaC21H39NO4Si
  • Average mass397.624 Da
  • Monoisotopic mass397.264832 Da
  • ChemSpider ID8796206

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1E)-3-[(1'S,3a'S,4'S,7a'S)-1'-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-7a'-methyloctahydrospiro[1,3-dioxolane-2,5'-inden]-4'-yl]-N-hydroxy-1-propanimin [German] [ACD/IUPAC Name]
(1E)-3-[(1'S,3a'S,4'S,7a'S)-1'-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-7a'-methyloctahydrospiro[1,3-dioxolane-2,5'-inden]-4'-yl]-N-hydroxy-1-propanimine [ACD/IUPAC Name]
(1E)-3-[(1'S,3a'S,4'S,7a'S)-1'-{[Diméthyl(2-méthyl-2-propanyl)silyl]oxy}-7a'-méthyloctahydrospiro[1,3-dioxolane-2,5'-inden]-4'-yl]-N-hydroxy-1-propanimine [French] [ACD/IUPAC Name]
Spiro[1,3-dioxolane-2,5'-[5H]indene]-4'-propanal, 1'-[[(1,1-dimethylethyl)dimethylsilyl]oxy]octahydro-7'a-methyl-, oxime, (1'S,3'aS,4'S,7'aS)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 464.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 79.6±6.0 kJ/mol
Flash Point: 234.8±28.7 °C
Index of Refraction: 1.526
Molar Refractivity: 109.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 4.34
ACD/BCF (pH 5.5): 1164.03
ACD/KOC (pH 5.5): 5447.75
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 1163.87
ACD/KOC (pH 7.4): 5446.98
Polar Surface Area: 60 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 33.4±7.0 dyne/cm
Molar Volume: 356.5±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) =  6.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.48E-010  (Modified Grain method)
    Subcooled liquid VP: 1.63E-008 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):  0.0187
       log Kow used: 6.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.92257 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 :   4.01E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.533E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.12  (KowWin est)
  Log Kaw used:  -6.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.905
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6883
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6667  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7942  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0587
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8741
 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):  2.17E-006 Pa (1.63E-008 mm Hg)
  Log Koa (Koawin est  ): 12.905
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.38 
       Octanol/air (Koa) model:  1.97 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.4346 E-12 cm3/molecule-sec
      Half-Life =     0.230 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.764 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.911E+004
      Log Koc:  4.772 

 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 = 4.014 (BCF = 1.034e+004)
       log Kow used: 6.12 (estimated)

 Volatilization from Water:
    Henry LC:  4.01E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.911E+005  hours   (1.213E+004 days)
    Half-Life from Model Lake : 3.176E+006  hours   (1.323E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.60  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.83  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       0.019           5.53         1000       
   Water     1.32            4.32e+003    1000       
   Soil      49.5            8.64e+003    1000       
   Sediment  49.2            3.89e+004    0          
     Persistence Time: 1.01e+004 hr

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