ChemSpider 2D Image | Hexahydrosiladifenidol | C20H33NOSi

Hexahydrosiladifenidol

  • Molecular FormulaC20H33NOSi
  • Average mass331.568 Da
  • Monoisotopic mass331.233154 Da
  • ChemSpider ID3476

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

98299-40-2 [RN]
Cyclohexyl(phenyl)[3-(1-piperidinyl)propyl]silanol [ACD/IUPAC Name]
Cyclohexyl(phenyl)[3-(1-piperidinyl)propyl]silanol [German] [ACD/IUPAC Name]
Cyclohexyl(phényl)[3-(1-pipéridinyl)propyl]silanol [French] [ACD/IUPAC Name]
cyclohexyl(phenyl)[3-(piperidin-1-yl)propyl]silanol
Hexahydrosiladifenidol
Silanol, 1-cyclohexyl-1-phenyl-1-[3-(1-piperidinyl)propyl]- [ACD/Index Name]
116679-83-5 [RN]
cyclohexyl(phenyl)(3-(piperidin-1-yl)propyl)silanol
cyclohexyl-hydroxy-phenyl-(3-piperidin-1-ylpropyl)silane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LXZ2G00X0W [DBID]
UNII:LXZ2G00X0W [DBID]
GNF-PF-5565 [DBID]
GNF-Pf-5565|hexahydro-sila-diphenidol|Hhsi-difenidol|HHSiD [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 449.7±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.7±3.0 kJ/mol
    Flash Point: 225.8±26.5 °C
    Index of Refraction: 1.545
    Molar Refractivity: 101.6±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.48
    ACD/LogD (pH 5.5): 2.57
    ACD/BCF (pH 5.5): 9.69
    ACD/KOC (pH 5.5): 23.69
    ACD/LogD (pH 7.4): 3.34
    ACD/BCF (pH 7.4): 56.88
    ACD/KOC (pH 7.4): 139.04
    Polar Surface Area: 23 Å2
    Polarizability: 40.3±0.5 10-24cm3
    Surface Tension: 39.6±5.0 dyne/cm
    Molar Volume: 321.7±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) =  6.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-009  (Modified Grain method)
    Subcooled liquid VP: 2.77E-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):  0.4314
       log Kow used: 6.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  446.17 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.10E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.183E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.18  (KowWin est)
  Log Kaw used:  -6.681  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.861
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5125
   Biowin2 (Non-Linear Model)     :   0.1068
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2336  (months      )
   Biowin4 (Primary Survey Model) :   3.0862  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0399
   Biowin6 (MITI Non-Linear Model):   0.0227
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5805
 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):  3.69E-006 Pa (2.77E-008 mm Hg)
  Log Koa (Koawin est  ): 12.861
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.812 
       Octanol/air (Koa) model:  1.78 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.6616 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.064 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.791E+006
      Log Koc:  6.253 

 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 = 4.057 (BCF = 1.14e+004)
       log Kow used: 6.18 (estimated)

 Volatilization from Water:
    Henry LC:  5.1E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.09E+005  hours   (8710 days)
    Half-Life from Model Lake : 2.281E+006  hours   (9.503E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.79  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.01  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       0.0212          2.13         1000       
   Water     2.46            1.44e+003    1000       
   Soil      36.6            2.88e+003    1000       
   Sediment  60.9            1.3e+004     0          
     Persistence Time: 4.16e+003 hr

    Click to predict properties on the Chemicalize site


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