ChemSpider 2D Image | {(3R,4R)-3-Methyl-1-phenyl-4-[(triethylsilyl)methyl]cyclopentyl}(phenyl)methanone | C26H36OSi

{(3R,4R)-3-Methyl-1-phenyl-4-[(triethylsilyl)methyl]cyclopentyl}(phenyl)methanone

  • Molecular FormulaC26H36OSi
  • Average mass392.649 Da
  • Monoisotopic mass392.253540 Da
  • ChemSpider ID8962043

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

{(3R,4R)-3-Methyl-1-phenyl-4-[(triethylsilyl)methyl]cyclopentyl}(phenyl)methanon [German] [ACD/IUPAC Name]
{(3R,4R)-3-Methyl-1-phenyl-4-[(triethylsilyl)methyl]cyclopentyl}(phenyl)methanone [ACD/IUPAC Name]
{(3R,4R)-3-Méthyl-1-phényl-4-[(triéthylsilyl)méthyl]cyclopentyl}(phényl)méthanone [French] [ACD/IUPAC Name]
Methanone, [(3R,4R)-3-methyl-1-phenyl-4-[(triethylsilyl)methyl]cyclopentyl]phenyl- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 478.9±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.3±3.0 kJ/mol
Flash Point: 243.4±24.0 °C
Index of Refraction: 1.520
Molar Refractivity: 123.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 8.89
ACD/LogD (pH 5.5): 8.27
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 753586.94
ACD/LogD (pH 7.4): 8.27
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 753586.94
Polar Surface Area: 17 Å2
Polarizability: 48.7±0.5 10-24cm3
Surface Tension: 34.4±3.0 dyne/cm
Molar Volume: 404.2±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) =  9.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-008  (Modified Grain method)
    Subcooled liquid VP: 5.92E-007 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):  3.757e-005
       log Kow used: 9.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9536e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.448E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.32  (KowWin est)
  Log Kaw used:  -3.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.581
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6397
   Biowin2 (Non-Linear Model)     :   0.2414
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1409  (months      )
   Biowin4 (Primary Survey Model) :   3.1153  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0752
   Biowin6 (MITI Non-Linear Model):   0.0125
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7834
 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):  7.89E-005 Pa (5.92E-007 mm Hg)
  Log Koa (Koawin est  ): 12.581
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.038 
       Octanol/air (Koa) model:  0.935 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.579 
       Mackay model           :  0.753 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.0120 E-12 cm3/molecule-sec
      Half-Life =     0.509 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.108 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.666 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.576E+006
      Log Koc:  6.553 

 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 = 0.796 (BCF = 6.25)
       log Kow used: 9.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       88.6  hours   (3.692 days)
    Half-Life from Model Lake :       1133  hours   (47.2 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0768          12.2         1000       
   Water     1.33            1.44e+003    1000       
   Soil      33              2.88e+003    1000       
   Sediment  65.6            1.3e+004     0          
     Persistence Time: 5.04e+003 hr

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