ChemSpider 2D Image | [4-(4-chlorophenyl)-4-hydroxypiperidino](cyclohexyl)methanone | C18H24ClNO2

[4-(4-chlorophenyl)-4-hydroxypiperidino](cyclohexyl)methanone

  • Molecular FormulaC18H24ClNO2
  • Average mass321.842 Da
  • Monoisotopic mass321.149567 Da
  • ChemSpider ID2087955

More details:

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

[4-(4-Chlorophenyl)-4-hydroxy-1-piperidinyl](cyclohexyl)methanone [ACD/IUPAC Name]
[4-(4-Chlorophényl)-4-hydroxy-1-pipéridinyl](cyclohexyl)méthanone [French] [ACD/IUPAC Name]
[4-(4-chlorophenyl)-4-hydroxypiperidino](cyclohexyl)methanone
[4-(4-Chlorphenyl)-4-hydroxy-1-piperidinyl](cyclohexyl)methanon [German] [ACD/IUPAC Name]
Methanone, [4-(4-chlorophenyl)-4-hydroxy-1-piperidinyl]cyclohexyl- [ACD/Index Name]

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

Maybridge3_001654 [DBID]
ZINC04324272 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 501.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.1±3.0 kJ/mol
Flash Point: 257.0±30.1 °C
Index of Refraction: 1.582
Molar Refractivity: 87.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 3.43
ACD/BCF (pH 5.5): 240.32
ACD/KOC (pH 5.5): 1761.06
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 240.32
ACD/KOC (pH 7.4): 1761.06
Polar Surface Area: 41 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 51.9±3.0 dyne/cm
Molar Volume: 262.8±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.02E-010  (Modified Grain method)
    Subcooled liquid VP: 1.43E-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):  4.086
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  292.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.166E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -11.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.964
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4381
   Biowin2 (Non-Linear Model)     :   0.0686
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0150  (months      )
   Biowin4 (Primary Survey Model) :   3.2700  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1779
   Biowin6 (MITI Non-Linear Model):   0.0384
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8907
 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):  1.91E-006 Pa (1.43E-008 mm Hg)
  Log Koa (Koawin est  ): 14.964
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.57 
       Octanol/air (Koa) model:  226 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.3381 E-12 cm3/molecule-sec
      Half-Life =     0.212 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.550 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4696
      Log Koc:  3.672 

 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 = 2.320 (BCF = 208.9)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.753E+009  hours   (1.98E+008 days)
    Half-Life from Model Lake : 5.185E+010  hours   (2.16E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       7.79e-005       5.1          1000       
   Water     8.59            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  2.12            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

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