ChemSpider 2D Image | 1-{4-[3-(Benzylamino)-4-nitrophenyl]-1-piperazinyl}-2-methyl-1-propanone | C21H26N4O3

1-{4-[3-(Benzylamino)-4-nitrophenyl]-1-piperazinyl}-2-methyl-1-propanone

  • Molecular FormulaC21H26N4O3
  • Average mass382.456 Da
  • Monoisotopic mass382.200500 Da
  • ChemSpider ID2193391

More details:






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

1-{4-[3-(Benzylamino)-4-nitrophenyl]-1-piperazinyl}-2-methyl-1-propanon [German] [ACD/IUPAC Name]
1-{4-[3-(Benzylamino)-4-nitrophenyl]-1-piperazinyl}-2-methyl-1-propanone [ACD/IUPAC Name]
1-{4-[3-(Benzylamino)-4-nitrophényl]-1-pipérazinyl}-2-méthyl-1-propanone [French] [ACD/IUPAC Name]
1-{4-[3-(benzylamino)-4-nitrophenyl]piperazin-1-yl}-2-methylpropan-1-one
1-Propanone, 2-methyl-1-[4-[4-nitro-3-[(phenylmethyl)amino]phenyl]-1-piperazinyl]- [ACD/Index Name]
1-[4-(3-Benzylamino-4-nitro-phenyl)-piperazin-1-yl]-2-methyl-propan-1-one
2-methyl-1-(4-{4-nitro-3-[benzylamino]phenyl}piperazinyl)propan-1-one
N-benzyl-5-(4-isobutyryl-1-piperazinyl)-2-nitroaniline

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

ZINC04187881 [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: 619.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.8±3.0 kJ/mol
Flash Point: 328.3±31.5 °C
Index of Refraction: 1.623
Molar Refractivity: 109.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.63
ACD/LogD (pH 5.5): 4.27
ACD/BCF (pH 5.5): 1035.88
ACD/KOC (pH 5.5): 5011.30
ACD/LogD (pH 7.4): 4.27
ACD/BCF (pH 7.4): 1035.95
ACD/KOC (pH 7.4): 5011.65
Polar Surface Area: 81 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 56.4±3.0 dyne/cm
Molar Volume: 309.4±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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.7E-011  (Modified Grain method)
    Subcooled liquid VP: 7.49E-009 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):  3.484
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8784 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.50E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.233E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -13.844  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.414
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1597
   Biowin2 (Non-Linear Model)     :   0.0102
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7624  (months      )
   Biowin4 (Primary Survey Model) :   3.0015  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6901
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6562
 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):  9.99E-007 Pa (7.49E-009 mm Hg)
  Log Koa (Koawin est  ): 17.414
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3 
       Octanol/air (Koa) model:  6.37E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 256.9904 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.967 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.617E+004
      Log Koc:  4.935 

 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 = 2.052 (BCF = 112.7)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  3.5E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.271E+012  hours   (1.363E+011 days)
    Half-Life from Model Lake : 3.569E+013  hours   (1.487E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              14.72  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       2.94e-007       0.999        1000       
   Water     9.08            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.932           1.3e+004     0          
     Persistence Time: 2.84e+003 hr




                    

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