ChemSpider 2D Image | {4-[4-Nitro-3-(4-phenyl-1-piperazinyl)phenyl]-1-piperazinyl}(phenyl)methanone | C27H29N5O3

{4-[4-Nitro-3-(4-phenyl-1-piperazinyl)phenyl]-1-piperazinyl}(phenyl)methanone

  • Molecular FormulaC27H29N5O3
  • Average mass471.551 Da
  • Monoisotopic mass471.227051 Da
  • ChemSpider ID2251666

More details:

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

{4-[4-Nitro-3-(4-phenyl-1-piperazinyl)phenyl]-1-piperazinyl}(phenyl)methanon [German] [ACD/IUPAC Name]
{4-[4-Nitro-3-(4-phenyl-1-piperazinyl)phenyl]-1-piperazinyl}(phenyl)methanone [ACD/IUPAC Name]
{4-[4-Nitro-3-(4-phényl-1-pipérazinyl)phényl]-1-pipérazinyl}(phényl)méthanone [French] [ACD/IUPAC Name]
Methanone, [4-[4-nitro-3-(4-phenyl-1-piperazinyl)phenyl]-1-piperazinyl]phenyl- [ACD/Index Name]
[4-[4-nitro-3-(4-phenylpiperazin-1-yl)phenyl]piperazin-1-yl]-phenylmethanone
{4-[4-nitro-3-(4-phenylpiperazin-1-yl)phenyl]piperazin-1-yl}(phenyl)methanone
{4-[4-Nitro-3-(4-phenyl-piperazin-1-yl)-phenyl]-piperazin-1-yl}-phenyl-methanone
1-[5-(4-BENZOYLPIPERAZIN-1-YL)-2-NITROPHENYL]-4-PHENYLPIPERAZINE
1-benzoyl-4-[4-nitro-3-(4-phenyl-1-piperazinyl)phenyl]piperazine
774550-92-4 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 714.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 104.5±3.0 kJ/mol
    Flash Point: 386.0±32.9 °C
    Index of Refraction: 1.649
    Molar Refractivity: 134.4±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.51
    ACD/LogD (pH 5.5): 3.99
    ACD/BCF (pH 5.5): 520.05
    ACD/KOC (pH 5.5): 2403.82
    ACD/LogD (pH 7.4): 4.36
    ACD/BCF (pH 7.4): 1195.85
    ACD/KOC (pH 7.4): 5527.50
    Polar Surface Area: 76 Å2
    Polarizability: 53.3±0.5 10-24cm3
    Surface Tension: 58.0±3.0 dyne/cm
    Molar Volume: 369.1±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  627.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-014  (Modified Grain method)
    Subcooled liquid VP: 1.42E-011 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):  0.1248
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014573 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.79E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.347E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -15.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.717
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0686
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2129  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4102  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7416
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.9348
 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):  1.89E-009 Pa (1.42E-011 mm Hg)
  Log Koa (Koawin est  ): 19.717
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58E+003 
       Octanol/air (Koa) model:  1.28E+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 = 288.5245 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.691 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    :  1.294E+006
      Log Koc:  6.112 

 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 = 2.501 (BCF = 317)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  6.79E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.872E+014  hours   (7.802E+012 days)
    Half-Life from Model Lake : 2.043E+015  hours   (8.511E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       1.34e-006       0.89         1000       
   Water     3.9             4.32e+003    1000       
   Soil      93.6            8.64e+003    1000       
   Sediment  2.54            3.89e+004    0          
     Persistence Time: 8.25e+003 hr

    Click to predict properties on the Chemicalize site


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