ChemSpider 2D Image | N-(3,4-dimethylphenyl)-N-[N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-4-methylbenzenesulfonamide | C22H25N5O2S

N-(3,4-dimethylphenyl)-N-[N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-4-methylbenzenesulfonamide

  • Molecular FormulaC22H25N5O2S
  • Average mass423.531 Da
  • Monoisotopic mass423.172882 Da
  • ChemSpider ID3094681

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

Benzenesulfonamide, N-(3,4-dimethylphenyl)-N-[[(4,6-dimethyl-2-pyrimidinyl)amino]iminomethyl]-4-methyl-
Benzenesulfonamide, N-[amino[(4,6-dimethyl-2-pyrimidinyl)imino]methyl]-N-(3,4-dimethylphenyl)-4-methyl- [ACD/Index Name]
N-(3,4-Dimethylphenyl)-N-[N'-(4,6-dimethyl-2-pyrimidinyl)carbamimidoyl]-4-methylbenzenesulfonamide [ACD/IUPAC Name]
N-(3,4-Diméthylphényl)-N-[N'-(4,6-diméthyl-2-pyrimidinyl)carbamimidoyl]-4-méthylbenzènesulfonamide [French] [ACD/IUPAC Name]
N-(3,4-Dimethylphenyl)-N-[N'-(4,6-dimethyl-2-pyrimidinyl)carbamimidoyl]-4-methylbenzolsulfonamid [German] [ACD/IUPAC Name]
N-(3,4-dimethylphenyl)-N-[N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-4-methylbenzenesulfonamide
1-(3,4-dimethylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylguanidine
1-(3,4-DIMETHYLPHENYL)-3-(4,6-DIMETHYLPYRIMIDIN-2-YL)-1-(4-METHYLPHENYL)SULFONYLGUANIDINE
375833-32-2 [RN]
MFCD02221694
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv3_002396 [DBID]
ZINC04008859 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 651.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.9±3.0 kJ/mol
    Flash Point: 347.5±34.3 °C
    Index of Refraction: 1.628
    Molar Refractivity: 120.2±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.37
    ACD/LogD (pH 5.5): 4.14
    ACD/BCF (pH 5.5): 824.20
    ACD/KOC (pH 5.5): 4254.99
    ACD/LogD (pH 7.4): 4.14
    ACD/BCF (pH 7.4): 824.20
    ACD/KOC (pH 7.4): 4254.99
    Polar Surface Area: 110 Å2
    Polarizability: 47.6±0.5 10-24cm3
    Surface Tension: 46.3±7.0 dyne/cm
    Molar Volume: 338.6±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-012  (Modified Grain method)
    Subcooled liquid VP: 3.68E-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):  14.81
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5319 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.21E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.419E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -12.531  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.251
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8193
   Biowin2 (Non-Linear Model)     :   0.4700
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8890  (months      )
   Biowin4 (Primary Survey Model) :   2.8940  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2748
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7862
 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):  4.91E-008 Pa (3.68E-010 mm Hg)
  Log Koa (Koawin est  ): 16.251
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  61.1 
       Octanol/air (Koa) model:  4.38E+003 
   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 =  63.4907 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.022 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    :  1.645E+005
      Log Koc:  5.216 

 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 = 2.165 (BCF = 146.1)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  7.21E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.671E+011  hours   (6.963E+009 days)
    Half-Life from Model Lake : 1.823E+012  hours   (7.596E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       0.000137        4.04         1000       
   Water     8.86            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.33            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

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