ChemSpider 2D Image | {4-[3-(Benzylamino)-4-nitrophenyl]-1-piperazinyl}[4-(2-methyl-2-propanyl)phenyl]methanone | C28H32N4O3

{4-[3-(Benzylamino)-4-nitrophenyl]-1-piperazinyl}[4-(2-methyl-2-propanyl)phenyl]methanone

  • Molecular FormulaC28H32N4O3
  • Average mass472.579 Da
  • Monoisotopic mass472.247437 Da
  • ChemSpider ID4382166

More details:

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

{4-[3-(Benzylamino)-4-nitrophenyl]-1-piperazinyl}[4-(2-methyl-2-propanyl)phenyl]methanon [German] [ACD/IUPAC Name]
{4-[3-(Benzylamino)-4-nitrophenyl]-1-piperazinyl}[4-(2-methyl-2-propanyl)phenyl]methanone [ACD/IUPAC Name]
{4-[3-(Benzylamino)-4-nitrophényl]-1-pipérazinyl}[4-(2-méthyl-2-propanyl)phényl]méthanone [French] [ACD/IUPAC Name]
Methanone, [4-(1,1-dimethylethyl)phenyl][4-[4-nitro-3-[(phenylmethyl)amino]phenyl]-1-piperazinyl]- [ACD/Index Name]
[4-(3-Benzylamino-4-nitro-phenyl)-piperazin-1-yl]-(4-tert-butyl-phenyl)-methanone
[4-[3-(benzylamino)-4-nitrophenyl]piperazin-1-yl]-(4-tert-butylphenyl)methanone
{4-[3-(benzylamino)-4-nitrophenyl]piperazin-1-yl}(4-tert-butylphenyl)methanone
4-(tert-butyl)phenyl 4-{4-nitro-3-[benzylamino]phenyl}piperazinyl ketone
440091-17-8 [RN]
N-BENZYL-5-[4-(4-TERT-BUTYLBENZOYL)PIPERAZIN-1-YL]-2-NITROANILINE

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

A2964/0124827 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 683.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.3±3.0 kJ/mol
    Flash Point: 367.4±31.5 °C
    Index of Refraction: 1.633
    Molar Refractivity: 138.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.15
    ACD/LogD (pH 5.5): 5.61
    ACD/BCF (pH 5.5): 10798.91
    ACD/KOC (pH 5.5): 26833.22
    ACD/LogD (pH 7.4): 5.61
    ACD/BCF (pH 7.4): 10799.77
    ACD/KOC (pH 7.4): 26835.34
    Polar Surface Area: 81 Å2
    Polarizability: 55.0±0.5 10-24cm3
    Surface Tension: 55.1±3.0 dyne/cm
    Molar Volume: 388.5±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) =  5.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.59E-014  (Modified Grain method)
    Subcooled liquid VP: 3.3E-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):  0.01222
       log Kow used: 5.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0016053 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]:  3.862E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.79  (KowWin est)
  Log Kaw used:  -14.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.174
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0672
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3511  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7180  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8066
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2858
 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):  4.4E-009 Pa (3.3E-011 mm Hg)
  Log Koa (Koawin est  ): 20.174
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  682 
       Octanol/air (Koa) model:  3.66E+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 = 254.9764 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    :  1.921E+006
      Log Koc:  6.284 

 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 = 3.757 (BCF = 5714)
       log Kow used: 5.79 (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:              91.01  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.25  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       5.57e-006       1.01         1000       
   Water     1.48            4.32e+003    1000       
   Soil      64.4            8.64e+003    1000       
   Sediment  34.2            3.89e+004    0          
     Persistence Time: 1.22e+004 hr

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