ChemSpider 2D Image | 4-{[(4,4-Dimethyl-2,6-dioxocyclohexylidene)methyl]amino}-N-(4-methyl-2-pyrimidinyl)benzenesulfonamide | C20H22N4O4S

4-{[(4,4-Dimethyl-2,6-dioxocyclohexylidene)methyl]amino}-N-(4-methyl-2-pyrimidinyl)benzenesulfonamide

  • Molecular FormulaC20H22N4O4S
  • Average mass414.478 Da
  • Monoisotopic mass414.136169 Da
  • ChemSpider ID569837

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

4-{[(4,4-Dimethyl-2,6-dioxocyclohexyliden)methyl]amino}-N-(4-methyl-2-pyrimidinyl)benzolsulfonamid [German] [ACD/IUPAC Name]
4-{[(4,4-Dimethyl-2,6-dioxocyclohexylidene)methyl]amino}-N-(4-methyl-2-pyrimidinyl)benzenesulfonamide [ACD/IUPAC Name]
4-{[(4,4-Diméthyl-2,6-dioxocyclohexylidène)méthyl]amino}-N-(4-méthyl-2-pyrimidinyl)benzènesulfonamide [French] [ACD/IUPAC Name]
4-{[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]amino}-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
Benzenesulfonamide, 4-[[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]amino]-N-(4-methyl-2-pyrimidinyl)- [ACD/Index Name]
371947-39-6 [RN]
4-[(4,4-dimethyl-2,6-dioxocyclohexylidene)methylamino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
4-[(4,4-Dimethyl-2,6-dioxo-cyclohexylidenemethyl)-amino]-N-(4-methyl-pyrimidin-2-yl)-benzenesulfonamide
4-{[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]amino}-N-(4-methylpyrimidin-2-yl)benzene-1-sulfonamide
5,5-DIMETHYL-2-(((4-(((4-METHYLPYRIMIDIN-2-YL)AMINO)SULFONYL)PHENYL)AMINO)METHYLENE)CYCLOHEXANE-1,3-DIONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01174137 [DBID]
MLS000070639 [DBID]
SMR000010133 [DBID]
ZINC00852689 [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: 624.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.5±3.0 kJ/mol
    Flash Point: 331.7±34.3 °C
    Index of Refraction: 1.650
    Molar Refractivity: 107.4±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.40
    ACD/LogD (pH 5.5): 1.74
    ACD/BCF (pH 5.5): 12.32
    ACD/KOC (pH 5.5): 207.05
    ACD/LogD (pH 7.4): 1.08
    ACD/BCF (pH 7.4): 2.65
    ACD/KOC (pH 7.4): 44.47
    Polar Surface Area: 127 Å2
    Polarizability: 42.6±0.5 10-24cm3
    Surface Tension: 73.9±3.0 dyne/cm
    Molar Volume: 294.3±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) =  1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.47E-013  (Modified Grain method)
    Subcooled liquid VP: 1.41E-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):  305.7
       log Kow used: 1.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.806 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.974E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.07  (KowWin est)
  Log Kaw used:  -14.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.365
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2009
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8163  (months      )
   Biowin4 (Primary Survey Model) :   2.8750  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2383
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9768
 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):  1.88E-008 Pa (1.41E-010 mm Hg)
  Log Koa (Koawin est  ): 15.365
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  160 
       Octanol/air (Koa) model:  569 
   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 =  66.6834 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.925 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  371
      Log Koc:  2.569 

 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 = 0.121 (BCF = 1.322)
       log Kow used: 1.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.613E+012  hours   (4.005E+011 days)
    Half-Life from Model Lake : 1.049E+014  hours   (4.369E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  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       1.41e-005       3.76         1000       
   Water     42.3            1.44e+003    1000       
   Soil      57.6            2.88e+003    1000       
   Sediment  0.092           1.3e+004     0          
     Persistence Time: 1.31e+003 hr

    Click to predict properties on the Chemicalize site


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