ChemSpider 2D Image | 2-[4-(3-Chlorophenyl)-1-piperazinyl]-N-(3-nitrophenyl)acetamide | C18H19ClN4O3

2-[4-(3-Chlorophenyl)-1-piperazinyl]-N-(3-nitrophenyl)acetamide

  • Molecular FormulaC18H19ClN4O3
  • Average mass374.822 Da
  • Monoisotopic mass374.114563 Da
  • ChemSpider ID1066849

More details:

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

1-Piperazineacetamide, 4-(3-chlorophenyl)-N-(3-nitrophenyl)- [ACD/Index Name]
2-(4-(3-CHLORO-PHENYL)-PIPERAZIN-1-YL)-N-(3-NITRO-PHENYL)-ACETAMIDE
2-[4-(3-Chlorophenyl)-1-piperazinyl]-N-(3-nitrophenyl)acetamide [ACD/IUPAC Name]
2-[4-(3-Chlorophényl)-1-pipérazinyl]-N-(3-nitrophényl)acétamide [French] [ACD/IUPAC Name]
2-[4-(3-Chlorphenyl)-1-piperazinyl]-N-(3-nitrophenyl)acetamid [German] [ACD/IUPAC Name]
MFCD00955057 [MDL number]
2-(4-(3-CHLOROPHENYL)PIPERAZINO)-N-(3-NITROPHENYL)ACETAMIDE
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide
2-[4-(3-chlorophenyl)piperazino]-N-(3-nitrophenyl)acetamide
2-[4-(3-chlorophenyl)piperazinyl]-N-(3-nitrophenyl)acetamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 595.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.7±3.0 kJ/mol
    Flash Point: 313.7±30.1 °C
    Index of Refraction: 1.647
    Molar Refractivity: 100.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.59
    ACD/LogD (pH 5.5): 3.67
    ACD/BCF (pH 5.5): 342.41
    ACD/KOC (pH 5.5): 2123.39
    ACD/LogD (pH 7.4): 3.77
    ACD/BCF (pH 7.4): 430.99
    ACD/KOC (pH 7.4): 2672.68
    Polar Surface Area: 81 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 61.0±3.0 dyne/cm
    Molar Volume: 275.1±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.92E-012  (Modified Grain method)
    Subcooled liquid VP: 1.79E-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):  1.493
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  81.707 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.277E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -14.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.902
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1187
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4308  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6627  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4334
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.7153
 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):  2.39E-007 Pa (1.79E-009 mm Hg)
  Log Koa (Koawin est  ): 17.902
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.6 
       Octanol/air (Koa) model:  1.96E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 219.4312 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.585 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.712E+004
      Log Koc:  4.433 

 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 = 2.074 (BCF = 118.6)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.291E+012  hours   (3.871E+011 days)
    Half-Life from Model Lake : 1.014E+014  hours   (4.223E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       1.67e-007       1.17         1000       
   Water     4.6             4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.661           3.89e+004    0          
     Persistence Time: 7.72e+003 hr

    Click to predict properties on the Chemicalize site


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