ChemSpider 2D Image | N-(4-Methyl-2-pyrimidinyl)-4-[(phenylsulfonyl)amino]benzenesulfonamide | C17H16N4O4S2

N-(4-Methyl-2-pyrimidinyl)-4-[(phenylsulfonyl)amino]benzenesulfonamide

  • Molecular FormulaC17H16N4O4S2
  • Average mass404.463 Da
  • Monoisotopic mass404.061310 Da
  • ChemSpider ID357004

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

Benzenesulfonamide, N-(4-methyl-2-pyrimidinyl)-4-[(phenylsulfonyl)amino]- [ACD/Index Name]
N-(4-Methyl-2-pyrimidinyl)-4-[(phenylsulfonyl)amino]benzenesulfonamide [ACD/IUPAC Name]
N-(4-Méthyl-2-pyrimidinyl)-4-[(phénylsulfonyl)amino]benzènesulfonamide [French] [ACD/IUPAC Name]
N-(4-Methyl-2-pyrimidinyl)-4-[(phenylsulfonyl)amino]benzolsulfonamid [German] [ACD/IUPAC Name]
(4-{[(4-methylpyrimidin-2-yl)amino]sulfonyl}phenyl)(phenylsulfonyl)amine
311764-03-1 [RN]
4-(benzenesulfonamido)-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
4-BENZENESULFONAMIDO-N-(4-METHYLPYRIMIDIN-2-YL)BENZENE-1-SULFONAMIDE
4-BENZENESULFONAMIDO-N-(4-METHYLPYRIMIDIN-2-YL)BENZENESULFONAMIDE
4-Benzenesulfonylamino-N-(4-methyl-pyrimidin-2-yl)-benzenesulfonamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1340/0060509 [DBID]
BAS 02066611 [DBID]
MLS000067452 [DBID]
NSC717456 [DBID]
SMR000124940 [DBID]
ZINC00898217 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 637.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.1±3.0 kJ/mol
    Flash Point: 339.1±34.3 °C
    Index of Refraction: 1.673
    Molar Refractivity: 101.3±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.37
    ACD/LogD (pH 5.5): 2.01
    ACD/BCF (pH 5.5): 18.98
    ACD/KOC (pH 5.5): 270.49
    ACD/LogD (pH 7.4): 0.69
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 12.87
    Polar Surface Area: 135 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 74.6±3.0 dyne/cm
    Molar Volume: 270.4±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.05E-013  (Modified Grain method)
    Subcooled liquid VP: 1.81E-010 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):  89.23
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6261 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.608E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -9.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.828
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7378
   Biowin2 (Non-Linear Model)     :   0.4113
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2525  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2006  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3593
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3672
 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):  2.41E-008 Pa (1.81E-010 mm Hg)
  Log Koa (Koawin est  ): 10.828
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  124 
       Octanol/air (Koa) model:  0.0165 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.569 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.8091 E-12 cm3/molecule-sec
      Half-Life =     0.469 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.627 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    :  7354
      Log Koc:  3.867 

 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 = 0.660 (BCF = 4.567)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.502E+007  hours   (2.293E+006 days)
    Half-Life from Model Lake : 6.002E+008  hours   (2.501E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       0.297           11.3         1000       
   Water     31.1            900          1000       
   Soil      68.5            1.8e+003     1000       
   Sediment  0.0949          8.1e+003     0          
     Persistence Time: 974 hr

    Click to predict properties on the Chemicalize site


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