ChemSpider 2D Image | N,N-Dimethyl-4-(4-nitrophenyl)-1-piperazinecarboxamide | C13H18N4O3

N,N-Dimethyl-4-(4-nitrophenyl)-1-piperazinecarboxamide

  • Molecular FormulaC13H18N4O3
  • Average mass278.307 Da
  • Monoisotopic mass278.137878 Da
  • ChemSpider ID2246035

More details:

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

1-Piperazinecarboxamide, N,N-dimethyl-4-(4-nitrophenyl)- [ACD/Index Name]
N,N-Dimethyl-4-(4-nitrophenyl)-1-piperazincarboxamid [German] [ACD/IUPAC Name]
N,N-Dimethyl-4-(4-nitrophenyl)-1-piperazinecarboxamide [ACD/IUPAC Name]
N,N-Diméthyl-4-(4-nitrophényl)-1-pipérazinecarboxamide [French] [ACD/IUPAC Name]
4-(4-Nitro-phenyl)-piperazine-1-carboxylic acid dimethylamide
827620-13-3 [RN]
MFCD06154336
N,N-dimethyl[4-(4-nitrophenyl)piperazinyl]carboxamide
N,N-dimethyl-4-(4-nitrophenyl)piperazine-1-carboxamide

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

ZINC04740532 [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: 480.3±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.5±3.0 kJ/mol
    Flash Point: 244.3±27.3 °C
    Index of Refraction: 1.590
    Molar Refractivity: 74.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.84
    ACD/LogD (pH 5.5): 1.92
    ACD/BCF (pH 5.5): 17.08
    ACD/KOC (pH 5.5): 265.30
    ACD/LogD (pH 7.4): 1.92
    ACD/BCF (pH 7.4): 17.08
    ACD/KOC (pH 7.4): 265.32
    Polar Surface Area: 73 Å2
    Polarizability: 29.4±0.5 10-24cm3
    Surface Tension: 54.2±3.0 dyne/cm
    Molar Volume: 219.6±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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.46E-007  (Modified Grain method)
    Subcooled liquid VP: 8.75E-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):  484.9
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  862.67 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.613E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -12.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.361
      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)    :  -0.2757
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4738
 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):  0.00117 Pa (8.75E-006 mm Hg)
  Log Koa (Koawin est  ): 13.361
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00257 
       Octanol/air (Koa) model:  5.64 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.085 
       Mackay model           :  0.171 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.2200 E-12 cm3/molecule-sec
      Half-Life =     0.205 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.458 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.128 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  390.2
      Log Koc:  2.591 

 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 = 0.327 (BCF = 2.122)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.284E+010  hours   (1.785E+009 days)
    Half-Life from Model Lake : 4.673E+011  hours   (1.947E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       2.47e-007       4.92         1000       
   Water     38.1            1.44e+003    1000       
   Soil      61.8            2.88e+003    1000       
   Sediment  0.0901          1.3e+004     0          
     Persistence Time: 1.4e+003 hr

    Click to predict properties on the Chemicalize site


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