ChemSpider 2D Image | N,N-Dimethyl-4-[3-(4-morpholinyl)-4-nitrophenyl]-1-piperazinesulfonamide | C16H25N5O5S

N,N-Dimethyl-4-[3-(4-morpholinyl)-4-nitrophenyl]-1-piperazinesulfonamide

  • Molecular FormulaC16H25N5O5S
  • Average mass399.465 Da
  • Monoisotopic mass399.157654 Da
  • ChemSpider ID2215418

More details:






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

1-Piperazinesulfonamide, N,N-dimethyl-4-[3-(4-morpholinyl)-4-nitrophenyl]- [ACD/Index Name]
N,N-Dimethyl-4-[3-(4-morpholinyl)-4-nitrophenyl]-1-piperazinesulfonamide [ACD/IUPAC Name]
N,N-Diméthyl-4-[3-(4-morpholinyl)-4-nitrophényl]-1-pipérazinesulfonamide [French] [ACD/IUPAC Name]
N,N-Dimethyl-4-[3-(4-morpholinyl)-4-nitrophenyl]-1-piperazinsulfonamid [German] [ACD/IUPAC Name]
4-(3-Morpholin-4-yl-4-nitro-phenyl)-piperazine-1-sulfonic acid dimethylamide
591736-59-3 [RN]
N,N-dimethyl-4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-sulfonamide
N,N-dimethyl-4-[3-(morpholin-4-yl)-4-nitrophenyl]piperazine-1-sulfonamide

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 629.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.1±3.0 kJ/mol
    Flash Point: 334.3±31.5 °C
    Index of Refraction: 1.646
    Molar Refractivity: 101.1±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 0.65
    ACD/LogD (pH 5.5): 1.01
    ACD/BCF (pH 5.5): 3.47
    ACD/KOC (pH 5.5): 84.74
    ACD/LogD (pH 7.4): 1.01
    ACD/BCF (pH 7.4): 3.47
    ACD/KOC (pH 7.4): 84.82
    Polar Surface Area: 111 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 70.1±5.0 dyne/cm
    Molar Volume: 278.5±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) =  0.89
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  524.17  (Adapted Stein & Brown method)
        Melting Pt (deg C):  223.89  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.95E-011  (Modified Grain method)
        Subcooled liquid VP: 6.68E-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):  218.9
           log Kow used: 0.89 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  7401.1 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.75E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.189E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.89  (KowWin est)
      Log Kaw used:  -12.712  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.602
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.5056
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.6285  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.5773  (weeks-months)
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.6488
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -3.1905
     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):  8.91E-007 Pa (6.68E-009 mm Hg)
      Log Koa (Koawin est  ): 13.602
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.37 
           Octanol/air (Koa) model:  9.82 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.992 
           Mackay model           :  0.996 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 320.0847 E-12 cm3/molecule-sec
          Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    24.060 Min
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  731.4
          Log Koc:  2.864 
    
     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: 0.89 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.75E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.464E+011  hours   (1.026E+010 days)
        Half-Life from Model Lake : 2.688E+012  hours   (1.12E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.88  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.79  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       7.72e-006       0.802        1000       
       Water     48.5            4.32e+003    1000       
       Soil      51.4            8.64e+003    1000       
       Sediment  0.103           3.89e+004    0          
         Persistence Time: 1.66e+003 hr
    
    
    
    
                        

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