ChemSpider 2D Image | N-[4-({4-[3-(Ethylamino)-4-nitrophenyl]-1-piperazinyl}sulfonyl)phenyl]acetamide | C20H25N5O5S

N-[4-({4-[3-(Ethylamino)-4-nitrophenyl]-1-piperazinyl}sulfonyl)phenyl]acetamide

  • Molecular FormulaC20H25N5O5S
  • Average mass447.508 Da
  • Monoisotopic mass447.157654 Da
  • ChemSpider ID2224768

More details:

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

Acetamide, N-[4-[[4-[3-(ethylamino)-4-nitrophenyl]-1-piperazinyl]sulfonyl]phenyl]- [ACD/Index Name]
N-[4-({4-[3-(Ethylamino)-4-nitrophenyl]-1-piperazinyl}sulfonyl)phenyl]acetamid [German] [ACD/IUPAC Name]
N-[4-({4-[3-(Ethylamino)-4-nitrophenyl]-1-piperazinyl}sulfonyl)phenyl]acetamide [ACD/IUPAC Name]
N-[4-({4-[3-(Éthylamino)-4-nitrophényl]-1-pipérazinyl}sulfonyl)phényl]acétamide [French] [ACD/IUPAC Name]
674295-94-4 [RN]
N-(4-{4-[3-(ETHYLAMINO)-4-NITROPHENYL]PIPERAZIN-1-YLSULFONYL}PHENYL)ACETAMIDE
N-[4-({4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl}sulfonyl)phenyl]acetamide
N-[4-[4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]sulfonylphenyl]acetamide
N-{4-[4-(3-Ethylamino-4-nitro-phenyl)-piperazine-1-sulfonyl]-phenyl}-acetamide

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.646
    Molar Refractivity: 116.5±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 4.10
    ACD/LogD (pH 5.5): 3.33
    ACD/BCF (pH 5.5): 200.68
    ACD/KOC (pH 5.5): 1547.79
    ACD/LogD (pH 7.4): 3.33
    ACD/BCF (pH 7.4): 200.71
    ACD/KOC (pH 7.4): 1548.05
    Polar Surface Area: 136 Å2
    Polarizability: 46.2±0.5 10-24cm3
    Surface Tension: 66.4±3.0 dyne/cm
    Molar Volume: 320.9±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  654.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.49E-015  (Modified Grain method)
    Subcooled liquid VP: 2.65E-012 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):  3.565
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.44818 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.764E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -17.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.329
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0006
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5967  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9028  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7360
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5797
 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):  3.53E-010 Pa (2.65E-012 mm Hg)
  Log Koa (Koawin est  ): 20.329
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.49E+003 
       Octanol/air (Koa) model:  5.24E+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 = 251.6916 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.510 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    :  5.106E+004
      Log Koc:  4.708 

 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 = 1.678 (BCF = 47.59)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.784E+015  hours   (3.66E+014 days)
    Half-Life from Model Lake : 9.583E+016  hours   (3.993E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       1.97e-007       1.02         1000       
   Water     6.31            4.32e+003    1000       
   Soil      93.5            8.64e+003    1000       
   Sediment  0.224           3.89e+004    0          
     Persistence Time: 6.75e+003 hr

    Click to predict properties on the Chemicalize site


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