ChemSpider 2D Image | 4-Ethyl-N-(3-nitrophenyl)-1-piperazinecarboxamide | C13H18N4O3

4-Ethyl-N-(3-nitrophenyl)-1-piperazinecarboxamide

  • Molecular FormulaC13H18N4O3
  • Average mass278.307 Da
  • Monoisotopic mass278.137878 Da
  • ChemSpider ID840678

More details:

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

1-Piperazinecarboxamide, 4-ethyl-N-(3-nitrophenyl)- [ACD/Index Name]
4-Ethyl-N-(3-nitrophenyl)-1-piperazincarboxamid [German] [ACD/IUPAC Name]
4-Ethyl-N-(3-nitrophenyl)-1-piperazinecarboxamide [ACD/IUPAC Name]
4-Éthyl-N-(3-nitrophényl)-1-pipérazinecarboxamide [French] [ACD/IUPAC Name]
(4-ethylpiperazinyl)-N-(3-nitrophenyl)carboxamide
4-ethyl-N-(3-nitrophenyl)piperazine-1-carboxamide
4-Ethyl-piperazine-1-carboxylic acid (3-nitro-phenyl)-amide
706762-09-6 [RN]
MFCD05990189

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 472.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.6±3.0 kJ/mol
    Flash Point: 239.8±28.7 °C
    Index of Refraction: 1.611
    Molar Refractivity: 75.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.81
    ACD/LogD (pH 5.5): -0.02
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.83
    ACD/LogD (pH 7.4): 1.34
    ACD/BCF (pH 7.4): 5.65
    ACD/KOC (pH 7.4): 109.39
    Polar Surface Area: 81 Å2
    Polarizability: 29.8±0.5 10-24cm3
    Surface Tension: 58.0±3.0 dyne/cm
    Molar Volume: 216.6±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) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-008  (Modified Grain method)
    Subcooled liquid VP: 8.9E-007 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):  426.9
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  524.92 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.656E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -13.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.068
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1047
   Biowin2 (Non-Linear Model)     :   0.0034
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1597  (months      )
   Biowin4 (Primary Survey Model) :   3.0498  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2267
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3682
 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):  0.000119 Pa (8.9E-007 mm Hg)
  Log Koa (Koawin est  ): 15.068
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0253 
       Octanol/air (Koa) model:  287 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.477 
       Mackay model           :  0.669 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.3692 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.163 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.573 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  594.6
      Log Koc:  2.774 

 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 = 0.728 (BCF = 5.349)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   6.6E+011  hours   (2.75E+010 days)
    Half-Life from Model Lake :   7.2E+012  hours   (3E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       2.57e-008       2.33         1000       
   Water     26.5            1.44e+003    1000       
   Soil      73.4            2.88e+003    1000       
   Sediment  0.089           1.3e+004     0          
     Persistence Time: 1.76e+003 hr

    Click to predict properties on the Chemicalize site


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