ChemSpider 2D Image | N,N-Dimethyl-4-(4-nitrophenyl)-1-piperazinesulfonamide | C12H18N4O4S

N,N-Dimethyl-4-(4-nitrophenyl)-1-piperazinesulfonamide

  • Molecular FormulaC12H18N4O4S
  • Average mass314.361 Da
  • Monoisotopic mass314.104889 Da
  • ChemSpider ID2963418

More details:

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

1-Piperazinesulfonamide, N,N-dimethyl-4-(4-nitrophenyl)- [ACD/Index Name]
N,N-Dimethyl-4-(4-nitrophenyl)-1-piperazinesulfonamide [ACD/IUPAC Name]
N,N-Diméthyl-4-(4-nitrophényl)-1-pipérazinesulfonamide [French] [ACD/IUPAC Name]
N,N-Dimethyl-4-(4-nitrophenyl)-1-piperazinsulfonamid [German] [ACD/IUPAC Name]
N,N-dimethyl-4-(4-nitrophenyl)piperazine-1-sulfonamide
349573-54-2 [RN]
4-(4-Nitro-phenyl)-piperazine-1-sulfonic acid dimethylamide
dimethyl{[4-(4-nitrophenyl)piperazinyl]sulfonyl}amine
MFCD00232693 [MDL number]
N,N-dimethyl-4-(4-nitrophenyl)tetrahydro-1(2H)-pyrazinesulfonamide

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

ZINC04053248 [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: 512.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.4±3.0 kJ/mol
    Flash Point: 263.9±30.1 °C
    Index of Refraction: 1.635
    Molar Refractivity: 79.0±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.21
    ACD/LogD (pH 5.5): 0.85
    ACD/BCF (pH 5.5): 2.62
    ACD/KOC (pH 5.5): 69.40
    ACD/LogD (pH 7.4): 0.85
    ACD/BCF (pH 7.4): 2.62
    ACD/KOC (pH 7.4): 69.40
    Polar Surface Area: 98 Å2
    Polarizability: 31.3±0.5 10-24cm3
    Surface Tension: 66.6±5.0 dyne/cm
    Molar Volume: 220.6±5.0 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) =  1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-008  (Modified Grain method)
    Subcooled liquid VP: 8.24E-007 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):  475.4
       log Kow used: 1.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3459.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.531E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.10  (KowWin est)
  Log Kaw used:  -10.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.190
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0876
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0801  (months      )
   Biowin4 (Primary Survey Model) :   2.9978  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3829
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4738
 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):  0.00011 Pa (8.24E-007 mm Hg)
  Log Koa (Koawin est  ): 11.190
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0273 
       Octanol/air (Koa) model:  0.038 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.497 
       Mackay model           :  0.686 
       Octanol/air (Koa) model:  0.753 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.5821 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.019 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.591 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  617.6
      Log Koc:  2.791 

 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 = 0.146 (BCF = 1.398)
       log Kow used: 1.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.216E+008  hours   (2.174E+007 days)
    Half-Life from Model Lake : 5.691E+009  hours   (2.371E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       4.82e-005       4.04         1000       
   Water     41.9            1.44e+003    1000       
   Soil      58              2.88e+003    1000       
   Sediment  0.0918          1.3e+004     0          
     Persistence Time: 1.31e+003 hr

    Click to predict properties on the Chemicalize site


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