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ChemSpider 2D Image | 1-(4-Fluorobenzyl)-4-(4-phenylcyclohexyl)piperazine | C23H29FN2

1-(4-Fluorobenzyl)-4-(4-phenylcyclohexyl)piperazine

  • Molecular FormulaC23H29FN2
  • Average mass352.488 Da
  • Monoisotopic mass352.231476 Da
  • ChemSpider ID3865509

More details:

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

1-(4-Fluorbenzyl)-4-(4-phenylcyclohexyl)piperazin [German] [ACD/IUPAC Name]
1-(4-Fluorobenzyl)-4-(4-phenylcyclohexyl)piperazine [ACD/IUPAC Name]
1-(4-Fluorobenzyl)-4-(4-phénylcyclohexyl)pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[(4-fluorophenyl)methyl]-4-(4-phenylcyclohexyl)- [ACD/Index Name]
1-(4-Fluoro-benzyl)-4-(4-phenyl-cyclohexyl)-piperazine
1-[(4-fluorophenyl)methyl]-4-(4-phenylcyclohexyl)piperazine
532960-75-1 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 466.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.8±3.0 kJ/mol
    Flash Point: 235.6±28.7 °C
    Index of Refraction: 1.580
    Molar Refractivity: 104.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.39
    ACD/LogD (pH 5.5): 2.30
    ACD/BCF (pH 5.5): 10.31
    ACD/KOC (pH 5.5): 46.49
    ACD/LogD (pH 7.4): 3.97
    ACD/BCF (pH 7.4): 476.39
    ACD/KOC (pH 7.4): 2149.21
    Polar Surface Area: 6 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 44.6±3.0 dyne/cm
    Molar Volume: 315.4±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) =  5.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.93E-008  (Modified Grain method)
    Subcooled liquid VP: 1.29E-006 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):  1.39
       log Kow used: 5.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.6493 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.311E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.44  (KowWin est)
  Log Kaw used:  -8.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.661
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4580
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4508  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7130  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3101
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9637
 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):  0.000172 Pa (1.29E-006 mm Hg)
  Log Koa (Koawin est  ): 13.661
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0174 
       Octanol/air (Koa) model:  11.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.387 
       Mackay model           :  0.583 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 226.9068 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.566 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.485 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.41E+005
      Log Koc:  5.974 

 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 = 3.485 (BCF = 3057)
       log Kow used: 5.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.478E+006  hours   (3.116E+005 days)
    Half-Life from Model Lake : 8.158E+007  hours   (3.399E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              87.48  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.74  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       0.00032         1.13         1000       
   Water     2.12            4.32e+003    1000       
   Soil      71.9            8.64e+003    1000       
   Sediment  26              3.89e+004    0          
     Persistence Time: 1.06e+004 hr

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