ChemSpider 2D Image | (4-Ethoxyphenyl)(4-{4-nitro-3-[(2-phenylethyl)amino]phenyl}-1-piperazinyl)methanone | C27H30N4O4

(4-Ethoxyphenyl)(4-{4-nitro-3-[(2-phenylethyl)amino]phenyl}-1-piperazinyl)methanone

  • Molecular FormulaC27H30N4O4
  • Average mass474.552 Da
  • Monoisotopic mass474.226715 Da
  • ChemSpider ID2193247

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

(4-Ethoxyphenyl)(4-{4-nitro-3-[(2-phenylethyl)amino]phenyl}-1-piperazinyl)methanon [German] [ACD/IUPAC Name]
(4-Ethoxyphenyl)(4-{4-nitro-3-[(2-phenylethyl)amino]phenyl}-1-piperazinyl)methanone [ACD/IUPAC Name]
(4-Éthoxyphényl)(4-{4-nitro-3-[(2-phényléthyl)amino]phényl}-1-pipérazinyl)méthanone [French] [ACD/IUPAC Name]
Methanone, (4-ethoxyphenyl)[4-[4-nitro-3-[(2-phenylethyl)amino]phenyl]-1-piperazinyl]- [ACD/Index Name]
(4-ethoxyphenyl)(4-{4-nitro-3-[(2-phenylethyl)amino]phenyl}piperazin-1-yl)methanone
(4-Ethoxy-phenyl)-[4-(4-nitro-3-phenethylamino-phenyl)-piperazin-1-yl]-methanone
(4-ethoxyphenyl)-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]methanone
433328-29-1 [RN]
4-ethoxyphenyl 4-{4-nitro-3-[(2-phenylethyl)amino]phenyl}piperazinyl ketone
5-[4-(4-ethoxybenzoyl)-1-piperazinyl]-2-nitro-N-(2-phenylethyl)aniline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3145/0132941 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 704.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 103.1±3.0 kJ/mol
    Flash Point: 379.9±32.9 °C
    Index of Refraction: 1.639
    Molar Refractivity: 136.3±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 6.08
    ACD/LogD (pH 5.5): 4.96
    ACD/BCF (pH 5.5): 3444.01
    ACD/KOC (pH 5.5): 11841.55
    ACD/LogD (pH 7.4): 4.96
    ACD/BCF (pH 7.4): 3444.46
    ACD/KOC (pH 7.4): 11843.10
    Polar Surface Area: 91 Å2
    Polarizability: 54.0±0.5 10-24cm3
    Surface Tension: 57.3±3.0 dyne/cm
    Molar Volume: 378.8±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) =  5.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.12E-014  (Modified Grain method)
    Subcooled liquid VP: 1.59E-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):  0.03475
       log Kow used: 5.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.003558 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.10E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.606E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.24  (KowWin est)
  Log Kaw used:  -15.776  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.016
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3024
   Biowin2 (Non-Linear Model)     :   0.0451
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4259  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8772  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5869
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6769
 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):  2.12E-009 Pa (1.59E-011 mm Hg)
  Log Koa (Koawin est  ): 21.016
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E+003 
       Octanol/air (Koa) model:  2.55E+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 = 263.7946 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.194 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    :  6.519E+005
      Log Koc:  5.814 

 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 = 3.336 (BCF = 2169)
       log Kow used: 5.24 (estimated)

 Volatilization from Water:
    Henry LC:  4.1E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.111E+014  hours   (1.296E+013 days)
    Half-Life from Model Lake : 3.394E+015  hours   (1.414E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              83.98  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.26  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       5.83e-007       0.973        1000       
   Water     2.47            4.32e+003    1000       
   Soil      77.4            8.64e+003    1000       
   Sediment  20.1            3.89e+004    0          
     Persistence Time: 1.02e+004 hr

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