ChemSpider 2D Image | 2-Chloro-N-[2-(4-methyl-1-piperazinyl)-5-nitrophenyl]benzamide | C18H19ClN4O3

2-Chloro-N-[2-(4-methyl-1-piperazinyl)-5-nitrophenyl]benzamide

  • Molecular FormulaC18H19ClN4O3
  • Average mass374.822 Da
  • Monoisotopic mass374.114563 Da
  • ChemSpider ID2238562

More details:

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

2-Chlor-N-[2-(4-methyl-1-piperazinyl)-5-nitrophenyl]benzamid [German] [ACD/IUPAC Name]
2-Chloro-N-[2-(4-methyl-1-piperazinyl)-5-nitrophenyl]benzamide [ACD/IUPAC Name]
2-Chloro-N-[2-(4-méthyl-1-pipérazinyl)-5-nitrophényl]benzamide [French] [ACD/IUPAC Name]
2-chloro-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide
Benzamide, 2-chloro-N-[2-(4-methyl-1-piperazinyl)-5-nitrophenyl]- [ACD/Index Name]
824960-50-1 [RN]
WDR5-0102

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

MLS000582221 [DBID]
SMR000200757 [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: 474.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.8±3.0 kJ/mol
Flash Point: 240.7±28.7 °C
Index of Refraction: 1.652
Molar Refractivity: 100.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 6.98
ACD/KOC (pH 5.5): 50.51
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 173.01
ACD/KOC (pH 7.4): 1251.63
Polar Surface Area: 81 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 60.1±3.0 dyne/cm
Molar Volume: 275.4±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.53  (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):  0.7658
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9201 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.389E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -15.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.111
      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)    :  -0.4906
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.7255
 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  ): 19.111
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.6 
       Octanol/air (Koa) model:  3.17E+006 
   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 = 120.8329 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.062 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    :  1.035E+004
      Log Koc:  4.015 

 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 = 2.336 (BCF = 216.7)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.87E+013  hours   (2.862E+012 days)
    Half-Life from Model Lake : 7.494E+014  hours   (3.123E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       2.16e-008       2.12         1000       
   Water     4.11            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  1.5             3.89e+004    0          
     Persistence Time: 8.06e+003 hr

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