ChemSpider 2D Image | 1-benzyl-4-(2-nitrobenzoyl)piperazine | C18H19N3O3

1-benzyl-4-(2-nitrobenzoyl)piperazine

  • Molecular FormulaC18H19N3O3
  • Average mass325.362 Da
  • Monoisotopic mass325.142639 Da
  • ChemSpider ID620485

More details:

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

(4-Benzyl-1-piperazinyl)(2-nitrophenyl)methanon [German] [ACD/IUPAC Name]
(4-Benzyl-1-piperazinyl)(2-nitrophenyl)methanone [ACD/IUPAC Name]
(4-Benzyl-1-pipérazinyl)(2-nitrophényl)méthanone [French] [ACD/IUPAC Name]
(4-Benzylpiperazin-1-yl)(2-nitrophenyl)methanone
1-benzyl-4-(2-nitrobenzoyl)piperazine
1-benzyl-4-{2-nitrobenzoyl}piperazine
Methanone, (2-nitrophenyl)[4-(phenylmethyl)-1-piperazinyl]- [ACD/Index Name]
MFCD01213119 [MDL number]
(4-benzylpiperazin-1-yl)-(2-nitrophenyl)methanone
130564-49-7 [RN]
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 502.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.1±3.0 kJ/mol
    Flash Point: 257.5±30.1 °C
    Index of Refraction: 1.630
    Molar Refractivity: 90.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.38
    ACD/LogD (pH 5.5): 1.56
    ACD/BCF (pH 5.5): 5.80
    ACD/KOC (pH 5.5): 72.98
    ACD/LogD (pH 7.4): 2.32
    ACD/BCF (pH 7.4): 33.71
    ACD/KOC (pH 7.4): 423.96
    Polar Surface Area: 69 Å2
    Polarizability: 36.0±0.5 10-24cm3
    Surface Tension: 57.2±3.0 dyne/cm
    Molar Volume: 255.7±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-009  (Modified Grain method)
    Subcooled liquid VP: 1.33E-007 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):  95.37
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  158.89 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.87E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.574E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -13.394  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.234
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4206
   Biowin2 (Non-Linear Model)     :   0.1356
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0236  (months      )
   Biowin4 (Primary Survey Model) :   3.1922  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3045
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1488
 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):  1.77E-005 Pa (1.33E-007 mm Hg)
  Log Koa (Koawin est  ): 15.234
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.169 
       Octanol/air (Koa) model:  421 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.859 
       Mackay model           :  0.931 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.4750 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.023 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.895 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.312E+004
      Log Koc:  4.364 

 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 = 0.716 (BCF = 5.198)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  9.87E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.07E+012  hours   (4.458E+010 days)
    Half-Life from Model Lake : 1.167E+013  hours   (4.864E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       7.55e-008       2.05         1000       
   Water     26.8            1.44e+003    1000       
   Soil      73.2            2.88e+003    1000       
   Sediment  0.0889          1.3e+004     0          
     Persistence Time: 1.75e+003 hr

    Click to predict properties on the Chemicalize site


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