ChemSpider 2D Image | 1-Cyclohexyl-1-(4-fluorophenyl)-4-(1-piperidinyl)-2-butyn-1-ol | C21H28FNO

1-Cyclohexyl-1-(4-fluorophenyl)-4-(1-piperidinyl)-2-butyn-1-ol

  • Molecular FormulaC21H28FNO
  • Average mass329.452 Da
  • Monoisotopic mass329.215485 Da
  • ChemSpider ID2299727

More details:






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

1-(4-Cyclohexyl-4-hydroxy-4-(4-fluorophenyl)-2-butynyl)piperidine
1-Cyclohexyl-1-(4-fluorophenyl)-4-(1-piperidinyl)-2-butyn-1-ol [ACD/IUPAC Name]
1-Cyclohexyl-1-(4-fluorophényl)-4-(1-pipéridinyl)-2-butyn-1-ol [French] [ACD/IUPAC Name]
1-Cyclohexyl-1-(4-fluorphenyl)-4-(1-piperidinyl)-2-butin-1-ol [German] [ACD/IUPAC Name]
Benzenemethanol, α-cyclohexyl-4-fluoro-α-(3-(1-piperidinyl)-1-propynyl)-, (±)-
Benzenemethanol, α-cyclohexyl-4-fluoro-α-[3-(1-piperidinyl)-1-propyn-1-yl]- [ACD/Index Name]
127471-25-4 [RN]
4-Fluorohexbutinol
Benzenemethanol, a-cyclohexyl-4-fluoro-a-[3-(1-piperidinyl)-1-propyn-1-yl]-

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

Density: 1.1±0.1 g/cm3
Boiling Point: 476.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.9±3.0 kJ/mol
Flash Point: 241.8±28.7 °C
Index of Refraction: 1.557
Molar Refractivity: 94.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.11
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 8.21
ACD/KOC (pH 5.5): 31.97
ACD/LogD (pH 7.4): 3.98
ACD/BCF (pH 7.4): 418.65
ACD/KOC (pH 7.4): 1630.42
Polar Surface Area: 23 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 293.7±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) =  5.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-009  (Modified Grain method)
    Subcooled liquid VP: 6.16E-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):  2.751
       log Kow used: 5.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  82.474 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols
       Propargyl Amines
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.57E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.821E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.25  (KowWin est)
  Log Kaw used:  -8.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.979
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6085
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5972  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9444  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0242
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0894
 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):  8.21E-006 Pa (6.16E-008 mm Hg)
  Log Koa (Koawin est  ): 13.979
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.365 
       Octanol/air (Koa) model:  23.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.93 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.5818 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.864 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.776E+004
      Log Koc:  4.943 

 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 = 3.343 (BCF = 2202)
       log Kow used: 5.25 (estimated)

 Volatilization from Water:
    Henry LC:  4.57E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.325E+007  hours   (9.689E+005 days)
    Half-Life from Model Lake : 2.537E+008  hours   (1.057E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              84.19  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.47  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       0.00101         1.73         1000       
   Water     2.54            4.32e+003    1000       
   Soil      76.3            8.64e+003    1000       
   Sediment  21.2            3.89e+004    0          
     Persistence Time: 9.72e+003 hr




                    

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