ChemSpider 2D Image | N-{2-[4-(3-Chlorophenyl)-1-piperazinyl]-2-oxoethyl}-4-(diethylsulfamoyl)benzamide | C23H29ClN4O4S

N-{2-[4-(3-Chlorophenyl)-1-piperazinyl]-2-oxoethyl}-4-(diethylsulfamoyl)benzamide

  • Molecular FormulaC23H29ClN4O4S
  • Average mass493.019 Da
  • Monoisotopic mass492.159790 Da
  • ChemSpider ID2706666

More details:






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

Benzamide, N-[2-[4-(3-chlorophenyl)-1-piperazinyl]-2-oxoethyl]-4-[(diethylamino)sulfonyl]- [ACD/Index Name]
N-{2-[4-(3-Chlorophenyl)-1-piperazinyl]-2-oxoethyl}-4-(diethylsulfamoyl)benzamide [ACD/IUPAC Name]
N-{2-[4-(3-Chlorophényl)-1-pipérazinyl]-2-oxoéthyl}-4-(diéthylsulfamoyl)benzamide [French] [ACD/IUPAC Name]
N-{2-[4-(3-Chlorphenyl)-1-piperazinyl]-2-oxoethyl}-4-(diethylsulfamoyl)benzamid [German] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.599
Molar Refractivity: 129.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 91.42
ACD/KOC (pH 5.5): 881.62
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 91.44
ACD/KOC (pH 7.4): 881.85
Polar Surface Area: 98 Å2
Polarizability: 51.3±0.5 10-24cm3
Surface Tension: 52.6±3.0 dyne/cm
Molar Volume: 379.3±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  683.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.14E-016  (Modified Grain method)
    Subcooled liquid VP: 4.62E-013 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):  8.887
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  135.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.78E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.022E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -14.811  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.091
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5454
   Biowin2 (Non-Linear Model)     :   0.0548
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5398  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0939  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2863
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1015
 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):  6.16E-011 Pa (4.62E-013 mm Hg)
  Log Koa (Koawin est  ): 17.091
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.87E+004 
       Octanol/air (Koa) model:  3.03E+004 
   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 = 175.3430 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.732 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    :  2.775E+004
      Log Koc:  4.443 

 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 = 1.059 (BCF = 11.45)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  3.78E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.439E+013  hours   (1.433E+012 days)
    Half-Life from Model Lake : 3.752E+014  hours   (1.563E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       0.000561        1.46         1000       
   Water     16.5            4.32e+003    1000       
   Soil      83.4            8.64e+003    1000       
   Sediment  0.1             3.89e+004    0          
     Persistence Time: 3.83e+003 hr




                    

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