ChemSpider 2D Image | 1-[4-(3-Amino-4-nitrophenyl)-1-piperazinyl]ethanone | C12H16N4O3

1-[4-(3-Amino-4-nitrophenyl)-1-piperazinyl]ethanone

  • Molecular FormulaC12H16N4O3
  • Average mass264.280 Da
  • Monoisotopic mass264.122253 Da
  • ChemSpider ID2370571

More details:

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

1-[4-(3-Amino-4-nitrophenyl)-1-piperazinyl]ethanon [German] [ACD/IUPAC Name]
1-[4-(3-Amino-4-nitrophenyl)-1-piperazinyl]ethanone [ACD/IUPAC Name]
1-[4-(3-Amino-4-nitrophényl)-1-pipérazinyl]éthanone [French] [ACD/IUPAC Name]
1-[4-(3-Amino-4-nitro-phenyl)-piperazin-1-yl]-ethanone
Ethanone, 1-[4-(3-amino-4-nitrophenyl)-1-piperazinyl]- [ACD/Index Name]
1-[4-(3-AMINO-4-NITROPHENYL)PIPERAZIN-1-YL]ETHAN-1-ONE
1-[4-(3-amino-4-nitrophenyl)piperazin-1-yl]ethanone
111861-03-1 [RN]
1-Acetyl-4-(3-amino-4-nitrophenyl)piperazine
5-(4-acetyl-1-piperazinyl)-2-nitroaniline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00727987 [DBID]
BIM-0009087.P001 [DBID]
CBMicro_009098 [DBID]
EU-0002725 [DBID]
ZINC03998876 [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: 553.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.4±3.0 kJ/mol
    Flash Point: 288.3±30.1 °C
    Index of Refraction: 1.625
    Molar Refractivity: 70.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.26
    ACD/LogD (pH 5.5): 1.30
    ACD/BCF (pH 5.5): 5.69
    ACD/KOC (pH 5.5): 120.80
    ACD/LogD (pH 7.4): 1.30
    ACD/BCF (pH 7.4): 5.69
    ACD/KOC (pH 7.4): 120.81
    Polar Surface Area: 95 Å2
    Polarizability: 27.8±0.5 10-24cm3
    Surface Tension: 62.6±3.0 dyne/cm
    Molar Volume: 198.1±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) =  1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.47E-008  (Modified Grain method)
    Subcooled liquid VP: 1.44E-006 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):  1661
       log Kow used: 1.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8029.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.265E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.26  (KowWin est)
  Log Kaw used:  -13.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.599
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0878
   Biowin2 (Non-Linear Model)     :   0.0091
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0016  (months      )
   Biowin4 (Primary Survey Model) :   3.1671  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2736
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1444
 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):  0.000192 Pa (1.44E-006 mm Hg)
  Log Koa (Koawin est  ): 14.599
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0156 
       Octanol/air (Koa) model:  97.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.361 
       Mackay model           :  0.556 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 245.8904 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.522 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.458 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  483.9
      Log Koc:  2.685 

 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 = 0.268 (BCF = 1.854)
       log Kow used: 1.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.498E+011  hours   (3.541E+010 days)
    Half-Life from Model Lake : 9.271E+012  hours   (3.863E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       1.95e-008       1.04         1000       
   Water     39.4            1.44e+003    1000       
   Soil      60.5            2.88e+003    1000       
   Sediment  0.0906          1.3e+004     0          
     Persistence Time: 1.37e+003 hr

    Click to predict properties on the Chemicalize site


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