ChemSpider 2D Image | N-[3-Chloro-2-(4-ethyl-1-piperazinyl)phenyl]-3-nitro-4-(1-pyrrolidinyl)benzamide | C23H28ClN5O3

N-[3-Chloro-2-(4-ethyl-1-piperazinyl)phenyl]-3-nitro-4-(1-pyrrolidinyl)benzamide

  • Molecular FormulaC23H28ClN5O3
  • Average mass457.953 Da
  • Monoisotopic mass457.188080 Da
  • ChemSpider ID3446671

More details:

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

Benzamide, N-[3-chloro-2-(4-ethyl-1-piperazinyl)phenyl]-3-nitro-4-(1-pyrrolidinyl)- [ACD/Index Name]
N-[3-Chlor-2-(4-ethyl-1-piperazinyl)phenyl]-3-nitro-4-(1-pyrrolidinyl)benzamid [German] [ACD/IUPAC Name]
N-[3-Chloro-2-(4-ethyl-1-piperazinyl)phenyl]-3-nitro-4-(1-pyrrolidinyl)benzamide [ACD/IUPAC Name]
N-[3-Chloro-2-(4-éthyl-1-pipérazinyl)phényl]-3-nitro-4-(1-pyrrolidinyl)benzamide [French] [ACD/IUPAC Name]
892679-07-1 [RN]
N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-nitro-4-(pyrrolidin-1-yl)benzamide
N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
N-[3-Chloro-2-(4-ethyl-piperazin-1-yl)-phenyl]-3-nitro-4-pyrrolidin-1-yl-benzamide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 565.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.0±3.0 kJ/mol
    Flash Point: 296.1±30.1 °C
    Index of Refraction: 1.642
    Molar Refractivity: 125.6±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.54
    ACD/LogD (pH 5.5): 2.68
    ACD/BCF (pH 5.5): 23.18
    ACD/KOC (pH 5.5): 98.73
    ACD/LogD (pH 7.4): 4.24
    ACD/BCF (pH 7.4): 844.55
    ACD/KOC (pH 7.4): 3596.64
    Polar Surface Area: 85 Å2
    Polarizability: 49.8±0.5 10-24cm3
    Surface Tension: 58.8±3.0 dyne/cm
    Molar Volume: 347.5±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) =  4.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-014  (Modified Grain method)
    Subcooled liquid VP: 1.58E-011 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):  0.04626
       log Kow used: 4.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.04129 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.91E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.012E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.76  (KowWin est)
  Log Kaw used:  -15.617  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.377
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3636
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9923  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2547  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7026
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -5.1590
 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):  2.11E-009 Pa (1.58E-011 mm Hg)
  Log Koa (Koawin est  ): 20.377
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E+003 
       Octanol/air (Koa) model:  5.85E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.1550 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.746 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.359E+005
      Log Koc:  5.373 

 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 = 2.968 (BCF = 927.9)
       log Kow used: 4.76 (estimated)

 Volatilization from Water:
    Henry LC:  5.91E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.12E+014  hours   (8.833E+012 days)
    Half-Life from Model Lake : 2.313E+015  hours   (9.636E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              68.67  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    68.06  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       9.64e-007       1.49         1000       
   Water     3.27            4.32e+003    1000       
   Soil      87.5            8.64e+003    1000       
   Sediment  9.21            3.89e+004    0          
     Persistence Time: 8.96e+003 hr

    Click to predict properties on the Chemicalize site


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