ChemSpider 2D Image | 4-(5-Chloro-2-methylphenyl)-N-(3-nitrophenyl)-1-piperazinecarboxamide | C18H19ClN4O3

4-(5-Chloro-2-methylphenyl)-N-(3-nitrophenyl)-1-piperazinecarboxamide

  • Molecular FormulaC18H19ClN4O3
  • Average mass374.822 Da
  • Monoisotopic mass374.114563 Da
  • ChemSpider ID1651418

More details:

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

1-Piperazinecarboxamide, 4-(5-chloro-2-methylphenyl)-N-(3-nitrophenyl)- [ACD/Index Name]
4-(5-Chlor-2-methylphenyl)-N-(3-nitrophenyl)-1-piperazincarboxamid [German] [ACD/IUPAC Name]
4-(5-Chloro-2-methylphenyl)-N-(3-nitrophenyl)-1-piperazinecarboxamide [ACD/IUPAC Name]
4-(5-Chloro-2-méthylphényl)-N-(3-nitrophényl)-1-pipérazinecarboxamide [French] [ACD/IUPAC Name]
[4-(5-chloro-2-methylphenyl)piperazinyl]-N-(3-nitrophenyl)carboxamide
4-(5-chloro-2-methylphenyl)-N-(3-nitrophenyl)piperazine-1-carboxamide
4-(5-Chloro-2-methyl-phenyl)-piperazine-1-carboxylic acid (3-nitro-phenyl)-amide
708218-35-3 [RN]
MFCD05990893

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

ZINC02857054 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 608.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.3±3.0 kJ/mol
    Flash Point: 321.5±31.5 °C
    Index of Refraction: 1.659
    Molar Refractivity: 100.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.00
    ACD/LogD (pH 5.5): 3.77
    ACD/BCF (pH 5.5): 433.78
    ACD/KOC (pH 5.5): 2686.87
    ACD/LogD (pH 7.4): 3.77
    ACD/BCF (pH 7.4): 434.15
    ACD/KOC (pH 7.4): 2689.22
    Polar Surface Area: 81 Å2
    Polarizability: 39.7±0.5 10-24cm3
    Surface Tension: 63.7±3.0 dyne/cm
    Molar Volume: 271.4±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) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.07E-011  (Modified Grain method)
    Subcooled liquid VP: 4.51E-009 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):  0.4344
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.061074 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 :   2.13E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.486E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -13.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.750
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0690
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6650  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6767  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4913
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3749
 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):  6.01E-007 Pa (4.51E-009 mm Hg)
  Log Koa (Koawin est  ): 17.750
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.99 
       Octanol/air (Koa) model:  1.38E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 162.0322 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.792 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.558E+004
      Log Koc:  4.408 

 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 = 2.909 (BCF = 811.8)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.322E+011  hours   (2.217E+010 days)
    Half-Life from Model Lake : 5.806E+012  hours   (2.419E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              65.52  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.93  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       9.71e-007       1.58         1000       
   Water     3.36            4.32e+003    1000       
   Soil      88.6            8.64e+003    1000       
   Sediment  8.04            3.89e+004    0          
     Persistence Time: 8.84e+003 hr

    Click to predict properties on the Chemicalize site


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