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Search term: UPALWVGSEPIVIY (Found by InChIKey (skeleton match))
ChemSpider 2D Image | Triethyl[(4aS,6Z,10aR)-1,3,4,5,8,9,10,10a-octahydrobenzo[8]annulen-4a(2H)-yloxy]silane | C18H34OSi

Triethyl[(4aS,6Z,10aR)-1,3,4,5,8,9,10,10a-octahydrobenzo[8]annulen-4a(2H)-yloxy]silane

  • Molecular FormulaC18H34OSi
  • Average mass294.547 Da
  • Monoisotopic mass294.237885 Da
  • ChemSpider ID9121558

  • 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

Benzocyclooctene, 1,2,3,4,4a,5,8,9,10,10a-decahydro-4a-[(triethylsilyl)oxy]-, (4aS,6Z,10aR)- [ACD/Index Name]
Triethyl[(4aS,6Z,10aR)-1,3,4,5,8,9,10,10a-octahydrobenzo[8]annulen-4a(2H)-yloxy]silan [German] [ACD/IUPAC Name]
Triethyl[(4aS,6Z,10aR)-1,3,4,5,8,9,10,10a-octahydrobenzo[8]annulen-4a(2H)-yloxy]silane [ACD/IUPAC Name]
Triéthyl[(4aS,6Z,10aR)-1,3,4,5,8,9,10,10a-octahydrobenzo[8]annulén-4a(2H)-yloxy]silane [French] [ACD/IUPAC Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 337.3±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.8±3.0 kJ/mol
Flash Point: 159.0±12.3 °C
Index of Refraction: 1.479
Molar Refractivity: 91.7±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.55
ACD/LogD (pH 5.5): 6.42
ACD/BCF (pH 5.5): 44389.16
ACD/KOC (pH 5.5): 73808.01
ACD/LogD (pH 7.4): 6.42
ACD/BCF (pH 7.4): 44389.16
ACD/KOC (pH 7.4): 73808.01
Polar Surface Area: 9 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 29.6±5.0 dyne/cm
Molar Volume: 323.5±5.0 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) =  7.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000122  (Modified Grain method)
    Subcooled liquid VP: 0.000441 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):  0.006223
       log Kow used: 7.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.86368 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.598E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.41  (KowWin est)
  Log Kaw used:  0.776  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.634
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4234
   Biowin2 (Non-Linear Model)     :   0.0523
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3361  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2693  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2356
   Biowin6 (MITI Non-Linear Model):   0.0822
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7266
 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):  0.0588 Pa (0.000441 mm Hg)
  Log Koa (Koawin est  ): 6.634
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.1E-005 
       Octanol/air (Koa) model:  1.06E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00184 
       Mackay model           :  0.00407 
       Octanol/air (Koa) model:  8.45E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.7606 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.497 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00295 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.051E+005
      Log Koc:  5.782 

 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 = 4.250 (BCF = 1.78e+004)
       log Kow used: 7.41 (estimated)

 Volatilization from Water:
    Henry LC:  0.146 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.758  hours
    Half-Life from Model Lake :      163.1  hours   (6.795 days)

 Removal In Wastewater Treatment:
    Total removal:              94.54  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    90.00  percent
    Total to Air:                3.81  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0154          0.942        1000       
   Water     1.99            900          1000       
   Soil      28.7            1.8e+003     1000       
   Sediment  69.3            8.1e+003     0          
     Persistence Time: 3e+003 hr

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