ChemSpider 2D Image | N,N-Diethyl-4-(4-nitrophenyl)-1-piperazinecarboxamide | C15H22N4O3

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

  • Molecular FormulaC15H22N4O3
  • Average mass306.360 Da
  • Monoisotopic mass306.169189 Da
  • ChemSpider ID2260649

More details:






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

1-Piperazinecarboxamide, N,N-diethyl-4-(4-nitrophenyl)- [ACD/Index Name]
N,N-Diethyl-4-(4-nitrophenyl)-1-piperazincarboxamid [German] [ACD/IUPAC Name]
N,N-Diethyl-4-(4-nitrophenyl)-1-piperazinecarboxamide [ACD/IUPAC Name]
N,N-Diéthyl-4-(4-nitrophényl)-1-pipérazinecarboxamide [French] [ACD/IUPAC Name]
38698-29-2 [RN]
4-(4-Nitro-phenyl)-piperazine-1-carboxylic acid diethylamide
MFCD00407745
N,N-diethyl[4-(4-nitrophenyl)piperazinyl]carboxamide
N,N-diethyl-4-(4-nitrophenyl)piperazine-1-carboxamide

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

ZINC04740573 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 498.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.6±3.0 kJ/mol
Flash Point: 255.1±27.3 °C
Index of Refraction: 1.574
Molar Refractivity: 83.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 2.73
ACD/BCF (pH 5.5): 70.50
ACD/KOC (pH 5.5): 731.93
ACD/LogD (pH 7.4): 2.73
ACD/BCF (pH 7.4): 70.54
ACD/KOC (pH 7.4): 732.39
Polar Surface Area: 73 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 51.3±3.0 dyne/cm
Molar Volume: 252.6±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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.39E-008  (Modified Grain method)
    Subcooled liquid VP: 2.37E-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):  48.35
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  80.078 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 :   4.01E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.328E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -11.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.105
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0914
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0977  (months      )
   Biowin4 (Primary Survey Model) :   3.0093  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2603
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4218
 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):  0.000316 Pa (2.37E-006 mm Hg)
  Log Koa (Koawin est  ): 14.105
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00949 
       Octanol/air (Koa) model:  31.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.255 
       Mackay model           :  0.432 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.0981 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.172 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.344 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1457
      Log Koc:  3.163 

 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 = 1.083 (BCF = 12.11)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  4.01E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.556E+010  hours   (1.065E+009 days)
    Half-Life from Model Lake : 2.788E+011  hours   (1.162E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  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       3.59e-007       4.34         1000       
   Water     17.1            1.44e+003    1000       
   Soil      82.7            2.88e+003    1000       
   Sediment  0.107           1.3e+004     0          
     Persistence Time: 2.21e+003 hr




                    

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