ChemSpider 2D Image | Hexahydrodifenidol | C21H33NO

Hexahydrodifenidol

  • Molecular FormulaC21H33NO
  • Average mass315.493 Da
  • Monoisotopic mass315.256226 Da
  • ChemSpider ID110681

More details:

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

1-Cyclohexyl-1-phenyl-4-(1-piperidinyl)-1-butanol [ACD/IUPAC Name]
1-Cyclohexyl-1-phenyl-4-(1-piperidinyl)-1-butanol [German] [ACD/IUPAC Name]
1-Cyclohexyl-1-phényl-4-(1-pipéridinyl)-1-butanol [French] [ACD/IUPAC Name]
1-Cyclohexyl-1-phenyl-4-(piperidin-1-yl)butan-1-ol
1-Piperidinebutanol, α-cyclohexyl-α-phenyl- [ACD/Index Name]
Hexahydrodifenidol
113010-69-8 [RN]
1-cyclohexyl-1-phenyl-4-piperidin-1-ylbutan-1-ol
Hexahydro-diphenidol
HHD
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 461.0±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.1±3.0 kJ/mol
Flash Point: 215.4±25.4 °C
Index of Refraction: 1.543
Molar Refractivity: 96.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.93
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 2.31
ACD/KOC (pH 5.5): 8.48
ACD/LogD (pH 7.4): 2.51
ACD/BCF (pH 7.4): 13.09
ACD/KOC (pH 7.4): 48.06
Polar Surface Area: 23 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 306.2±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) =  5.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.49E-009  (Modified Grain method)
    Subcooled liquid VP: 9.09E-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):  1.209
       log Kow used: 5.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.221 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.28E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.542E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.77  (KowWin est)
  Log Kaw used:  -7.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.360
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3362
   Biowin2 (Non-Linear Model)     :   0.0261
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0570  (months      )
   Biowin4 (Primary Survey Model) :   2.9560  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1554
   Biowin6 (MITI Non-Linear Model):   0.0522
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9147
 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):  1.21E-005 Pa (9.09E-008 mm Hg)
  Log Koa (Koawin est  ): 13.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.248 
       Octanol/air (Koa) model:  5.62 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.899 
       Mackay model           :  0.952 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.7239 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.982 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.926 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.418E+004
      Log Koc:  4.734 

 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 = 3.739 (BCF = 5487)
       log Kow used: 5.77 (estimated)

 Volatilization from Water:
    Henry LC:  6.28E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.656E+006  hours   (6.9E+004 days)
    Half-Life from Model Lake : 1.807E+007  hours   (7.527E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              90.87  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.11  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       0.0113          1.96         1000       
   Water     3.42            1.44e+003    1000       
   Soil      49              2.88e+003    1000       
   Sediment  47.6            1.3e+004     0          
     Persistence Time: 4.09e+003 hr

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