ChemSpider 2D Image | (3S,4R,5E)-4-Methyl-6-phenyl-3-[(triisopropylsilyl)oxy]-5-hexenal | C22H36O2Si

(3S,4R,5E)-4-Methyl-6-phenyl-3-[(triisopropylsilyl)oxy]-5-hexenal

  • Molecular FormulaC22H36O2Si
  • Average mass360.605 Da
  • Monoisotopic mass360.248444 Da
  • ChemSpider ID9489373

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S,4R,5E)-4-Methyl-6-phenyl-3-[(triisopropylsilyl)oxy]-5-hexenal [ACD/IUPAC Name]
(3S,4R,5E)-4-Methyl-6-phenyl-3-[(triisopropylsilyl)oxy]-5-hexenal [German] [ACD/IUPAC Name]
(3S,4R,5E)-4-Méthyl-6-phényl-3-[(triisopropylsilyl)oxy]-5-hexénal [French] [ACD/IUPAC Name]
5-Hexenal, 4-methyl-6-phenyl-3-[[tris(1-methylethyl)silyl]oxy]-, (3S,4R,5E)- [ACD/Index Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 433.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.9±3.0 kJ/mol
Flash Point: 179.3±24.3 °C
Index of Refraction: 1.496
Molar Refractivity: 112.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 7.23
ACD/LogD (pH 5.5): 6.33
ACD/BCF (pH 5.5): 38212.07
ACD/KOC (pH 5.5): 66301.40
ACD/LogD (pH 7.4): 6.33
ACD/BCF (pH 7.4): 38212.07
ACD/KOC (pH 7.4): 66301.40
Polar Surface Area: 26 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 29.7±3.0 dyne/cm
Molar Volume: 386.3±3.0 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) =  7.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.64E-006  (Modified Grain method)
    Subcooled liquid VP: 2.27E-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):  0.002712
       log Kow used: 7.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.64587 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes
       Silanes (alkoxy)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.118E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.37  (KowWin est)
  Log Kaw used:  -3.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.709
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9886
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4466  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5290  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0969
   Biowin6 (MITI Non-Linear Model):   0.0119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8076
 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):  0.00303 Pa (2.27E-005 mm Hg)
  Log Koa (Koawin est  ): 10.709
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000991 
       Octanol/air (Koa) model:  0.0126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0346 
       Mackay model           :  0.0735 
       Octanol/air (Koa) model:  0.501 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.5816 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 154.1816 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.876 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.832 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.054 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.694E+005
      Log Koc:  5.672 

 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 = 4.302 (BCF = 2.006e+004)
       log Kow used: 7.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      101.2  hours   (4.217 days)
    Half-Life from Model Lake :       1263  hours   (52.64 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       0.0188          1.22         1000       
   Water     2.01            900          1000       
   Soil      28.4            1.8e+003     1000       
   Sediment  69.6            8.1e+003     0          
     Persistence Time: 3.06e+003 hr

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