ChemSpider 2D Image | N-(4-Methoxy-2-nitrophenyl)-2-{4-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]-1-piperazinyl}acetamide | C17H22N6O6S

N-(4-Methoxy-2-nitrophenyl)-2-{4-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]-1-piperazinyl}acetamide

  • Molecular FormulaC17H22N6O6S
  • Average mass438.458 Da
  • Monoisotopic mass438.132141 Da
  • ChemSpider ID12538125

More details:

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

1-Piperazineacetamide, N-(4-methoxy-2-nitrophenyl)-4-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]- [ACD/Index Name]
N-(4-Methoxy-2-nitrophenyl)-2-{4-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]-1-piperazinyl}acetamid [German] [ACD/IUPAC Name]
N-(4-Methoxy-2-nitrophenyl)-2-{4-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]-1-piperazinyl}acetamide [ACD/IUPAC Name]
N-(4-Méthoxy-2-nitrophényl)-2-{4-[(1-méthyl-1H-pyrazol-4-yl)sulfonyl]-1-pipérazinyl}acétamide [French] [ACD/IUPAC Name]
1005572-61-1 [RN]
N-(4-Methoxy-2-nitro-phenyl)-2-[4-(1-methyl-1H-pyrazole-4-sulfonyl)-piperazin-1-yl]-acetamide
N-(4-methoxy-2-nitrophenyl)-2-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]acetamide
N-(4-METHOXY-2-NITROPHENYL)-2-[4-(1-METHYLPYRAZOL-4-YLSULFONYL)PIPERAZIN-1-YL]ACETAMIDE
N-(4-methoxy-2-nitrophenyl)-2-{4-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl}acetamide
N-(4-methoxy-2-nitrophenyl)-2-{4-[(1-methylpyrazol-4-yl)sulfonyl]piperazinyl}acetamide

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.671
    Molar Refractivity: 108.5±0.5 cm3
    #H bond acceptors: 12
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 1.75
    ACD/LogD (pH 5.5): 1.37
    ACD/BCF (pH 5.5): 6.40
    ACD/KOC (pH 5.5): 130.87
    ACD/LogD (pH 7.4): 1.37
    ACD/BCF (pH 7.4): 6.48
    ACD/KOC (pH 7.4): 132.62
    Polar Surface Area: 151 Å2
    Polarizability: 43.0±0.5 10-24cm3
    Surface Tension: 65.3±7.0 dyne/cm
    Molar Volume: 290.0±7.0 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) =  -0.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.52E-015  (Modified Grain method)
    Subcooled liquid VP: 6.03E-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):  37.61
       log Kow used: -0.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23396 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.37E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.460E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.03  (KowWin est)
  Log Kaw used:  -17.521  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.491
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3706
   Biowin2 (Non-Linear Model)     :   0.0470
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6935  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1013  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3726
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9331
 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):  8.04E-010 Pa (6.03E-012 mm Hg)
  Log Koa (Koawin est  ): 17.491
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.73E+003 
       Octanol/air (Koa) model:  7.6E+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 = 125.2553 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.025 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    :  668.6
      Log Koc:  2.825 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.03 (estimated)

 Volatilization from Water:
    Henry LC:  7.37E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.663E+016  hours   (6.931E+014 days)
    Half-Life from Model Lake : 1.815E+017  hours   (7.561E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.93e-007       2.05         1000       
   Water     53.2            4.32e+003    1000       
   Soil      46.7            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.53e+003 hr

    Click to predict properties on the Chemicalize site


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