ChemSpider 2D Image | (4-Methoxyphenyl)(4-{4-nitro-3-[(3-pyridinylmethyl)amino]phenyl}-1-piperazinyl)methanone | C24H25N5O4

(4-Methoxyphenyl)(4-{4-nitro-3-[(3-pyridinylmethyl)amino]phenyl}-1-piperazinyl)methanone

  • Molecular FormulaC24H25N5O4
  • Average mass447.486 Da
  • Monoisotopic mass447.190643 Da
  • ChemSpider ID2537461

More details:

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

(4-Methoxyphenyl)(4-{4-nitro-3-[(3-pyridinylmethyl)amino]phenyl}-1-piperazinyl)methanon [German] [ACD/IUPAC Name]
(4-Methoxyphenyl)(4-{4-nitro-3-[(3-pyridinylmethyl)amino]phenyl}-1-piperazinyl)methanone [ACD/IUPAC Name]
(4-Méthoxyphényl)(4-{4-nitro-3-[(3-pyridinylméthyl)amino]phényl}-1-pipérazinyl)méthanone [French] [ACD/IUPAC Name]
Methanone, (4-methoxyphenyl)[4-[4-nitro-3-[(3-pyridinylmethyl)amino]phenyl]-1-piperazinyl]- [ACD/Index Name]
(4-methoxyphenyl)(4-{4-nitro-3-[(pyridin-3-ylmethyl)amino]phenyl}piperazin-1-yl)methanone
(4-Methoxy-phenyl)-(4-{4-nitro-3-[(pyridin-3-ylmethyl)-amino]-phenyl}-piperazin-1-yl)-methanone
(4-methoxyphenyl)-[4-[4-nitro-3-(pyridin-3-ylmethylamino)phenyl]piperazin-1-yl]methanone
5-[4-(4-METHOXYBENZOYL)PIPERAZIN-1-YL]-2-NITRO-N-(PYRIDIN-3-YLMETHYL)ANILINE
5-[4-(4-METHOXYBENZOYL)PIPERAZIN-1-YL]-2-NITRO-N-[(PYRIDIN-3-YL)METHYL]ANILINE
593237-50-4 [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: 712.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 104.2±3.0 kJ/mol
    Flash Point: 384.8±32.9 °C
    Index of Refraction: 1.660
    Molar Refractivity: 125.1±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.49
    ACD/LogD (pH 5.5): 3.39
    ACD/BCF (pH 5.5): 210.72
    ACD/KOC (pH 5.5): 1505.88
    ACD/LogD (pH 7.4): 3.48
    ACD/BCF (pH 7.4): 261.71
    ACD/KOC (pH 7.4): 1870.26
    Polar Surface Area: 104 Å2
    Polarizability: 49.6±0.5 10-24cm3
    Surface Tension: 63.7±3.0 dyne/cm
    Molar Volume: 339.0±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-013  (Modified Grain method)
    Subcooled liquid VP: 4.66E-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):  132.6
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.2633 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.151E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -18.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.676
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0221
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3244  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9612  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6469
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0961
 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):  6.21E-009 Pa (4.66E-011 mm Hg)
  Log Koa (Koawin est  ): 21.676
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  483 
       Octanol/air (Koa) model:  1.16E+009 
   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 = 255.3042 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.503 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    :  1.916E+005
      Log Koc:  5.282 

 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 = 1.434 (BCF = 27.15)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  3.04E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.074E+017  hours   (1.698E+016 days)
    Half-Life from Model Lake : 4.445E+018  hours   (1.852E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               4.15  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.04  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       2.49e-010       1.01         1000       
   Water     8.74            4.32e+003    1000       
   Soil      91.1            8.64e+003    1000       
   Sediment  0.141           3.89e+004    0          
     Persistence Time: 5.73e+003 hr

    Click to predict properties on the Chemicalize site


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