ChemSpider 2D Image | 1-benzyl-4-(4-nitrophenyl)piperazine | C17H19N3O2

1-benzyl-4-(4-nitrophenyl)piperazine

  • Molecular FormulaC17H19N3O2
  • Average mass297.352 Da
  • Monoisotopic mass297.147736 Da
  • ChemSpider ID2028876

More details:

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

16155-08-1 [RN]
1-Benzyl-4-(4-nitrophenyl)piperazin [German] [ACD/IUPAC Name]
1-benzyl-4-(4-nitrophenyl)piperazine [ACD/IUPAC Name]
1-Benzyl-4-(4-nitrophényl)pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-(4-nitrophenyl)-4-(phenylmethyl)- [ACD/Index Name]
[16155-08-1] [RN]
1-(4-nitrophenyl)-4-(phenylmethyl)piperazine
1-(4-nitrophenyl)-4-benzylpiperazine
1-Benzyl-4-(4-nitro-phenyl)-piperazine
AC1MCMSR
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
Maybridge1_008842 [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: 461.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.3±3.0 kJ/mol
    Flash Point: 233.1±28.7 °C
    Index of Refraction: 1.624
    Molar Refractivity: 85.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.75
    ACD/LogD (pH 5.5): 2.98
    ACD/BCF (pH 5.5): 82.83
    ACD/KOC (pH 5.5): 594.77
    ACD/LogD (pH 7.4): 3.46
    ACD/BCF (pH 7.4): 251.42
    ACD/KOC (pH 7.4): 1805.35
    Polar Surface Area: 52 Å2
    Polarizability: 34.0±0.5 10-24cm3
    Surface Tension: 53.9±3.0 dyne/cm
    Molar Volume: 242.9±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) =  1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-015  (Modified Grain method)
    Subcooled liquid VP: 6.62E-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):  1.527e+004
       log Kow used: 1.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  638.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.145E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.08  (KowWin est)
  Log Kaw used:  -19.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.128
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3231
   Biowin2 (Non-Linear Model)     :   0.0203
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0522  (months      )
   Biowin4 (Primary Survey Model) :   2.8462  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2573
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8794
 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):  8.83E-011 Pa (6.62E-013 mm Hg)
  Log Koa (Koawin est  ): 20.128
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.4E+004 
       Octanol/air (Koa) model:  3.3E+007 
   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 = 153.6002 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.836 Hrs
   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    :  8.426E+004
      Log Koc:  4.926 

 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 = 0.132 (BCF = 1.355)
       log Kow used: 1.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.618E+017  hours   (1.924E+016 days)
    Half-Life from Model Lake : 5.038E+018  hours   (2.099E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       5.16e-008       1.67         1000       
   Water     42.2            1.44e+003    1000       
   Soil      57.7            2.88e+003    1000       
   Sediment  0.092           1.3e+004     0          
     Persistence Time: 1.31e+003 hr

    Click to predict properties on the Chemicalize site


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