ChemSpider 2D Image | ({(1R,2S,3R)-3-[(Benzyloxy)methyl]-2-[(1E)-1-propen-1-yl]cyclopentyl}oxy)(triethyl)silane | C22H36O2Si

({(1R,2S,3R)-3-[(Benzyloxy)methyl]-2-[(1E)-1-propen-1-yl]cyclopentyl}oxy)(triethyl)silane

  • Molecular FormulaC22H36O2Si
  • Average mass360.605 Da
  • Monoisotopic mass360.248444 Da
  • ChemSpider ID9264862

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

({(1R,2S,3R)-3-[(Benzyloxy)methyl]-2-[(1E)-1-propen-1-yl]cyclopentyl}oxy)(triethyl)silan [German] [ACD/IUPAC Name]
({(1R,2S,3R)-3-[(Benzyloxy)methyl]-2-[(1E)-1-propen-1-yl]cyclopentyl}oxy)(triethyl)silane [ACD/IUPAC Name]
({(1R,2S,3R)-3-[(Benzyloxy)méthyl]-2-[(1E)-1-propén-1-yl]cyclopentyl}oxy)(triéthyl)silane [French] [ACD/IUPAC Name]
Benzene, [[[(1R,2S,3R)-2-[(1E)-1-propen-1-yl]-3-[(triethylsilyl)oxy]cyclopentyl]methoxy]methyl]- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 403.4±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.9±3.0 kJ/mol
Flash Point: 163.9±27.2 °C
Index of Refraction: 1.502
Molar Refractivity: 110.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 7.25
ACD/LogD (pH 5.5): 6.28
ACD/BCF (pH 5.5): 35073.61
ACD/KOC (pH 5.5): 62356.38
ACD/LogD (pH 7.4): 6.28
ACD/BCF (pH 7.4): 35073.61
ACD/KOC (pH 7.4): 62356.38
Polar Surface Area: 18 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 32.5±5.0 dyne/cm
Molar Volume: 375.9±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) =  7.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.91E-007  (Modified Grain method)
    Subcooled liquid VP: 9.86E-006 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):  0.001603
       log Kow used: 7.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15473 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.637E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.64  (KowWin est)
  Log Kaw used:  -2.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.901
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3566
   Biowin2 (Non-Linear Model)     :   0.0231
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4156  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3226  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0854
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1705
 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):  0.00131 Pa (9.86E-006 mm Hg)
  Log Koa (Koawin est  ): 9.901
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00228 
       Octanol/air (Koa) model:  0.00195 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0761 
       Mackay model           :  0.154 
       Octanol/air (Koa) model:  0.135 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.3902 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 106.9902 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.291 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.200 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.115 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.806E+005
      Log Koc:  5.833 

 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 = 3.936 (BCF = 8626)
       log Kow used: 7.64 (estimated)

 Volatilization from Water:
    Henry LC:  0.000134 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      10.24  hours
    Half-Life from Model Lake :      270.9  hours   (11.29 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.0179          1.16         1000       
   Water     1.96            900          1000       
   Soil      28.3            1.8e+003     1000       
   Sediment  69.7            8.1e+003     0          
     Persistence Time: 3.07e+003 hr

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