ChemSpider 2D Image | 4-(2-Chloro-4-nitrophenyl)-1-piperazinecarboxamide | C11H13ClN4O3

4-(2-Chloro-4-nitrophenyl)-1-piperazinecarboxamide

  • Molecular FormulaC11H13ClN4O3
  • Average mass284.699 Da
  • Monoisotopic mass284.067627 Da
  • ChemSpider ID2259985

More details:

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

1-Piperazinecarboxamide, 4-(2-chloro-4-nitrophenyl)- [ACD/Index Name]
4-(2-Chlor-4-nitrophenyl)-1-piperazincarboxamid [German] [ACD/IUPAC Name]
4-(2-Chloro-4-nitrophenyl)-1-piperazinecarboxamide [ACD/IUPAC Name]
4-(2-Chloro-4-nitrophényl)-1-pipérazinecarboxamide [French] [ACD/IUPAC Name]
1-piperazinecarboxamide, 4-(2-chloro-4-nitrophenyl)
4-(2-chloro-4-nitrophenyl)piperazine-1-carboxamide
4-(2-Chloro-4-nitro-phenyl)-piperazine-1-carboxylic acid amide
4-(2-chloro-4-nitrophenyl)piperazinecarboxamide
838886-46-7 [RN]
MFCD06634134 [MDL number]

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

A3998/0170390 [DBID]
ZINC04708921 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 485.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.1±3.0 kJ/mol
    Flash Point: 247.6±31.5 °C
    Index of Refraction: 1.632
    Molar Refractivity: 69.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.18
    ACD/LogD (pH 5.5): 1.67
    ACD/BCF (pH 5.5): 11.01
    ACD/KOC (pH 5.5): 193.74
    ACD/LogD (pH 7.4): 1.67
    ACD/BCF (pH 7.4): 11.01
    ACD/KOC (pH 7.4): 193.74
    Polar Surface Area: 95 Å2
    Polarizability: 27.6±0.5 10-24cm3
    Surface Tension: 66.2±3.0 dyne/cm
    Molar Volume: 195.0±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) =  1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E-008  (Modified Grain method)
    Subcooled liquid VP: 9.37E-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):  475.2
       log Kow used: 1.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  790.02 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 :   3.50E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.616E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.30  (KowWin est)
  Log Kaw used:  -12.844  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.144
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0807
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9390  (months      )
   Biowin4 (Primary Survey Model) :   2.8753  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2975
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6215
 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):  0.000125 Pa (9.37E-007 mm Hg)
  Log Koa (Koawin est  ): 14.144
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.024 
       Octanol/air (Koa) model:  34.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.464 
       Mackay model           :  0.658 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.1362 E-12 cm3/molecule-sec
      Half-Life =     0.280 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.366 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.561 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  374.8
      Log Koc:  2.574 

 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 = 0.302 (BCF = 2.003)
       log Kow used: 1.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.5E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.823E+011  hours   (1.176E+010 days)
    Half-Life from Model Lake : 3.079E+012  hours   (1.283E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  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       7.48e-008       6.73         1000       
   Water     38.7            1.44e+003    1000       
   Soil      61.3            2.88e+003    1000       
   Sediment  0.0903          1.3e+004     0          
     Persistence Time: 1.39e+003 hr

    Click to predict properties on the Chemicalize site


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