ChemSpider 2D Image | [1-(3-Cyclohexen-1-ylmethyl)-4-piperidinyl][4-(2-fluorophenyl)-1-piperazinyl]methanone | C23H32FN3O

[1-(3-Cyclohexen-1-ylmethyl)-4-piperidinyl][4-(2-fluorophenyl)-1-piperazinyl]methanone

  • Molecular FormulaC23H32FN3O
  • Average mass385.518 Da
  • Monoisotopic mass385.252930 Da
  • ChemSpider ID2177550

More details:

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

[1-(3-Cyclohexen-1-ylmethyl)-4-piperidinyl][4-(2-fluorophenyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
[1-(3-Cyclohexén-1-ylméthyl)-4-pipéridinyl][4-(2-fluorophényl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
[1-(3-Cyclohexen-1-ylmethyl)-4-piperidinyl][4-(2-fluorphenyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
Methanone, [1-(3-cyclohexen-1-ylmethyl)-4-piperidinyl][4-(2-fluorophenyl)-1-piperazinyl]- [ACD/Index Name]
(1-Cyclohex-3-enylmethyl-piperidin-4-yl)-[4-(2-fluoro-phenyl)-piperazin-1-yl]-methanone
[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl][4-(2-fluorophenyl)piperazin-1-yl]methanone
1-[1-(CYCLOHEX-3-EN-1-YLMETHYL)PIPERIDINE-4-CARBONYL]-4-(2-FLUOROPHENYL)PIPERAZINE
1-{[1-(3-cyclohexen-1-ylmethyl)-4-piperidinyl]carbonyl}-4-(2-fluorophenyl)piperazine
1-{1-[(CYCLOHEX-3-EN-1-YL)METHYL]PIPERIDINE-4-CARBONYL}-4-(2-FLUOROPHENYL)PIPERAZINE

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

Density: 1.1±0.1 g/cm3
Boiling Point: 536.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.4±3.0 kJ/mol
Flash Point: 278.5±30.1 °C
Index of Refraction: 1.565
Molar Refractivity: 109.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.09
ACD/LogD (pH 5.5): 0.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.35
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 17.35
ACD/KOC (pH 7.4): 113.04
Polar Surface Area: 27 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 335.2±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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.09E-010  (Modified Grain method)
    Subcooled liquid VP: 7.26E-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):  0.5713
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  357.46 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.65E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.071E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -11.721  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.191
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4464
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3765  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9344  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1239
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6255
 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):  9.68E-006 Pa (7.26E-008 mm Hg)
  Log Koa (Koawin est  ): 16.191
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.31 
       Octanol/air (Koa) model:  3.81E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.918 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 268.1908 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.715 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.94 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.832E+005
      Log Koc:  5.452 

 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 = 2.743 (BCF = 553.3)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  4.65E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.472E+010  hours   (1.03E+009 days)
    Half-Life from Model Lake : 2.697E+011  hours   (1.124E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  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       1.3e-006        0.564        1000       
   Water     3.61            4.32e+003    1000       
   Soil      91.3            8.64e+003    1000       
   Sediment  5.11            3.89e+004    0          
     Persistence Time: 8.55e+003 hr

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