ChemSpider 2D Image | (S)-Cyclohexyl(4-fluorophenyl)[3-(1-piperidinyl)propyl]silanol | C20H32FNOSi

(S)-Cyclohexyl(4-fluorophenyl)[3-(1-piperidinyl)propyl]silanol

  • Molecular FormulaC20H32FNOSi
  • Average mass349.558 Da
  • Monoisotopic mass349.223724 Da
  • ChemSpider ID5036172
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(S)-Cyclohexyl(4-fluorophenyl)[3-(1-piperidinyl)propyl]silanol [ACD/IUPAC Name]
(S)-Cyclohexyl(4-fluorophényl)[3-(1-pipéridinyl)propyl]silanol [French] [ACD/IUPAC Name]
(S)-Cyclohexyl(4-fluorphenyl)[3-(1-piperidinyl)propyl]silanol [German] [ACD/IUPAC Name]
Silanol, 1-cyclohexyl-1-(4-fluorophenyl)-1-[3-(1-piperidinyl)propyl]-, (S)- [ACD/Index Name]

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

Lopac-H-127 [DBID]
NCGC00015490-01 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 447.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 74.4±3.0 kJ/mol
Flash Point: 224.4±28.7 °C
Index of Refraction: 1.536
Molar Refractivity: 101.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.53
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 10.29
ACD/KOC (pH 5.5): 24.74
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 61.66
ACD/KOC (pH 7.4): 148.24
Polar Surface Area: 23 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 38.8±5.0 dyne/cm
Molar Volume: 326.2±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) =  6.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-009  (Modified Grain method)
    Subcooled liquid VP: 3.33E-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):  0.2268
       log Kow used: 6.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  408.52 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.96E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.697E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.38  (KowWin est)
  Log Kaw used:  -6.613  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.993
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4341
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7649  (months      )
   Biowin4 (Primary Survey Model) :   3.0689  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0044
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7032
 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):  4.44E-006 Pa (3.33E-008 mm Hg)
  Log Koa (Koawin est  ): 12.993
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.676 
       Octanol/air (Koa) model:  2.42 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.961 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.1542 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.059 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.901E+006
      Log Koc:  6.463 

 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 = 4.211 (BCF = 1.626e+004)
       log Kow used: 6.38 (estimated)

 Volatilization from Water:
    Henry LC:  5.96E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.837E+005  hours   (7653 days)
    Half-Life from Model Lake : 2.004E+006  hours   (8.349E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.24  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.47  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       0.0201          2.12         1000       
   Water     2.08            1.44e+003    1000       
   Soil      34.8            2.88e+003    1000       
   Sediment  63.1            1.3e+004     0          
     Persistence Time: 4.37e+003 hr




                    

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