ChemSpider 2D Image | 1-Methyl-4-[4-nitro-3-(1-piperidinyl)phenyl]piperazine | C16H24N4O2

1-Methyl-4-[4-nitro-3-(1-piperidinyl)phenyl]piperazine

  • Molecular FormulaC16H24N4O2
  • Average mass304.387 Da
  • Monoisotopic mass304.189911 Da
  • ChemSpider ID2159858

More details:

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

1-Methyl-4-(4-nitro-3-piperidin-1-yl-phenyl)-piperazine
1-Methyl-4-[4-nitro-3-(1-piperidinyl)phenyl]piperazin [German] [ACD/IUPAC Name]
1-Methyl-4-[4-nitro-3-(1-piperidinyl)phenyl]piperazine [ACD/IUPAC Name]
1-Méthyl-4-[4-nitro-3-(1-pipéridinyl)phényl]pipérazine [French] [ACD/IUPAC Name]
1-methyl-4-[4-nitro-3-(piperidin-1-yl)phenyl]piperazine
Piperazine, 1-methyl-4-[4-nitro-3-(1-piperidinyl)phenyl]- [ACD/Index Name]
1-[4-nitro-3-(1-piperidinyl)phenyl]-4-methylpiperazine
1-methyl-4-(4-nitro-3-(piperidin-1-yl)phenyl)piperazine
1-methyl-4-(4-nitro-3-piperidin-1-ylphenyl)piperazine
1-Methyl-4-(4-nitro-3-piperidylphenyl)piperazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2472/0104972 [DBID]
AN-465/13571005 [DBID]
BAS 01515652 [DBID]
BIM-0045316.P001 [DBID]
CBMicro_045433 [DBID]
EU-0040319 [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: 489.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.6±3.0 kJ/mol
    Flash Point: 249.8±28.7 °C
    Index of Refraction: 1.585
    Molar Refractivity: 86.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.31
    ACD/LogD (pH 5.5): 1.40
    ACD/BCF (pH 5.5): 2.51
    ACD/KOC (pH 5.5): 20.66
    ACD/LogD (pH 7.4): 2.94
    ACD/BCF (pH 7.4): 87.61
    ACD/KOC (pH 7.4): 720.24
    Polar Surface Area: 56 Å2
    Polarizability: 34.1±0.5 10-24cm3
    Surface Tension: 49.0±3.0 dyne/cm
    Molar Volume: 256.9±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) =  0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.38E-015  (Modified Grain method)
    Subcooled liquid VP: 8.86E-013 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):  1.938e+004
       log Kow used: 0.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7434.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.45E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.008E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.91  (KowWin est)
  Log Kaw used:  -19.740  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.650
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0136
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7599  (months      )
   Biowin4 (Primary Survey Model) :   2.5431  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2576
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.2722
 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):  1.18E-010 Pa (8.86E-013 mm Hg)
  Log Koa (Koawin est  ): 20.650
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.54E+004 
       Octanol/air (Koa) model:  1.1E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 335.6081 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.947 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.352E+004
      Log Koc:  4.639 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.91 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.299E+018  hours   (9.58E+016 days)
    Half-Life from Model Lake : 2.508E+019  hours   (1.045E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       8.01e-009       0.765        1000       
   Water     44.3            1.44e+003    1000       
   Soil      55.6            2.88e+003    1000       
   Sediment  0.0931          1.3e+004     0          
     Persistence Time: 1.27e+003 hr

    Click to predict properties on the Chemicalize site


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