ChemSpider 2D Image | 1-(2-Fluorophenyl)-4-[1-(2-nitrobenzyl)-4-piperidinyl]piperazine | C22H27FN4O2

1-(2-Fluorophenyl)-4-[1-(2-nitrobenzyl)-4-piperidinyl]piperazine

  • Molecular FormulaC22H27FN4O2
  • Average mass398.474 Da
  • Monoisotopic mass398.211792 Da
  • ChemSpider ID1103589

More details:

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

1-(2-Fluorophenyl)-4-[1-(2-nitrobenzyl)-4-piperidinyl]piperazine [ACD/IUPAC Name]
1-(2-Fluorophényl)-4-[1-(2-nitrobenzyl)-4-pipéridinyl]pipérazine [French] [ACD/IUPAC Name]
1-(2-Fluorphenyl)-4-[1-(2-nitrobenzyl)-4-piperidinyl]piperazin [German] [ACD/IUPAC Name]
Piperazine, 1-(2-fluorophenyl)-4-[1-[(2-nitrophenyl)methyl]-4-piperidinyl]- [ACD/Index Name]
1-(2-fluorophenyl)-4-[1-(2-nitrobenzyl)piperidin-4-yl]piperazine
1-(2-Fluoro-phenyl)-4-[1-(2-nitro-benzyl)-piperidin-4-yl]-piperazine
1-(2-fluorophenyl)-4-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]piperazine
792928-12-2 [RN]
UEORUNVMRNBSCX-UHFFFAOYSA-N

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 512.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.3±3.0 kJ/mol
    Flash Point: 263.6±30.1 °C
    Index of Refraction: 1.610
    Molar Refractivity: 110.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.92
    ACD/LogD (pH 5.5): 1.07
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.59
    ACD/LogD (pH 7.4): 3.40
    ACD/BCF (pH 7.4): 169.66
    ACD/KOC (pH 7.4): 977.48
    Polar Surface Area: 56 Å2
    Polarizability: 43.8±0.5 10-24cm3
    Surface Tension: 53.4±3.0 dyne/cm
    Molar Volume: 318.3±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.23E-010  (Modified Grain method)
    Subcooled liquid VP: 3.87E-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):  5.236
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  278.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.73E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.236E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -12.714  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.684
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.1730
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9776  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3139  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7178
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.2940
 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):  5.16E-006 Pa (3.87E-008 mm Hg)
  Log Koa (Koawin est  ): 16.684
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.581 
       Octanol/air (Koa) model:  1.19E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.955 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 284.9853 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.023 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.319E+005
      Log Koc:  5.726 

 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 = 2.361 (BCF = 229.4)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  4.73E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.471E+011  hours   (1.03E+010 days)
    Half-Life from Model Lake : 2.696E+012  hours   (1.123E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       2.6e-007        0.901        1000       
   Water     4.08            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  1.62            3.89e+004    0          
     Persistence Time: 8.09e+003 hr

    Click to predict properties on the Chemicalize site


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