ChemSpider 2D Image | (4-Methylphenyl)(4-{4-nitro-3-[(4-phenyl-2-butanyl)amino]phenyl}-1-piperazinyl)methanone | C28H32N4O3

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

  • Molecular FormulaC28H32N4O3
  • Average mass472.579 Da
  • Monoisotopic mass472.247437 Da
  • ChemSpider ID2168851

More details:

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

(4-Methylphenyl)(4-{4-nitro-3-[(4-phenyl-2-butanyl)amino]phenyl}-1-piperazinyl)methanon [German] [ACD/IUPAC Name]
(4-Methylphenyl)(4-{4-nitro-3-[(4-phenyl-2-butanyl)amino]phenyl}-1-piperazinyl)methanone [ACD/IUPAC Name]
(4-Méthylphényl)(4-{4-nitro-3-[(4-phényl-2-butanyl)amino]phényl}-1-pipérazinyl)méthanone [French] [ACD/IUPAC Name]
(4-methylphenyl)(4-{4-nitro-3-[(4-phenylbutan-2-yl)amino]phenyl}piperazin-1-yl)methanone
Methanone, (4-methylphenyl)[4-[3-[(1-methyl-3-phenylpropyl)amino]-4-nitrophenyl]-1-piperazinyl]- [ACD/Index Name]
(4-methylphenyl)-[4-[4-nitro-3-(4-phenylbutan-2-ylamino)phenyl]piperazin-1-yl]methanone
{4-[3-(1-Methyl-3-phenyl-propylamino)-4-nitro-phenyl]-piperazin-1-yl}-p-tolyl-methanone
347355-28-6 [RN]
5-[4-(4-methylbenzoyl)-1-piperazinyl]-N-(1-methyl-3-phenylpropyl)-2-nitroaniline
5-[4-(4-METHYLBENZOYL)PIPERAZIN-1-YL]-2-NITRO-N-(4-PHENYLBUTAN-2-YL)ANILINE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 691.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 101.4±3.0 kJ/mol
    Flash Point: 372.2±31.5 °C
    Index of Refraction: 1.636
    Molar Refractivity: 139.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.30
    ACD/LogD (pH 5.5): 5.50
    ACD/BCF (pH 5.5): 8934.69
    ACD/KOC (pH 5.5): 23427.56
    ACD/LogD (pH 7.4): 5.50
    ACD/BCF (pH 7.4): 8937.96
    ACD/KOC (pH 7.4): 23436.16
    Polar Surface Area: 81 Å2
    Polarizability: 55.1±0.5 10-24cm3
    Surface Tension: 55.7±3.0 dyne/cm
    Molar Volume: 388.0±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) =  6.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.41E-014  (Modified Grain method)
    Subcooled liquid VP: 2.5E-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):  0.006289
       log Kow used: 6.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0010931 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.349E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.13  (KowWin est)
  Log Kaw used:  -14.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.514
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2261
   Biowin2 (Non-Linear Model)     :   0.0090
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4136  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7344  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8349
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4186
 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):  3.33E-009 Pa (2.5E-011 mm Hg)
  Log Koa (Koawin est  ): 20.514
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  900 
       Octanol/air (Koa) model:  8.02E+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 = 270.8452 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.434 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    :  2.402E+006
      Log Koc:  6.381 

 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 = 4.017 (BCF = 1.04e+004)
       log Kow used: 6.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.26E+013  hours   (5.251E+011 days)
    Half-Life from Model Lake : 1.375E+014  hours   (5.728E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              92.64  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.86  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       6.8e-006        0.948        1000       
   Water     1.06            4.32e+003    1000       
   Soil      58.9            8.64e+003    1000       
   Sediment  40.1            3.89e+004    0          
     Persistence Time: 1.34e+004 hr

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