ChemSpider 2D Image | N-{[(4,6-Dimethyl-2-pyrimidinyl)amino][(2-methoxyphenyl)amino]methylene}-4-methylbenzenesulfonamide | C21H23N5O3S

N-{[(4,6-Dimethyl-2-pyrimidinyl)amino][(2-methoxyphenyl)amino]methylene}-4-methylbenzenesulfonamide

  • Molecular FormulaC21H23N5O3S
  • Average mass425.504 Da
  • Monoisotopic mass425.152161 Da
  • ChemSpider ID1460558

More details:






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

Benzenesulfonamide, N-[(1E)-[(4,6-dimethyl-2-pyrimidinyl)amino][(2-methoxyphenyl)amino]methylene]-4-methyl-
benzenesulfonamide, N-[(1Z)-[(4,6-dimethyl-2-pyrimidinyl)amino][(2-methoxyphenyl)amino]methylene]-4-methyl-
Benzenesulfonamide, N-[[(4,6-dimethyl-2-pyrimidinyl)amino][(2-methoxyphenyl)amino]methylene]-4-methyl- [ACD/Index Name]
N-{(E)-[(4,6-Dimethylpyrimidin-2-yl)amino][(2-methoxyphenyl)amino]methylene}-4-methylbenzenesulfonamide
N-{(Z)-[(4,6-Dimethylpyrimidin-2-yl)amino][(2-methoxyphenyl)amino]methylene}-4-methylbenzenesulfonamide
N-{[(4,6-Dimethyl-2-pyrimidinyl)amino][(2-methoxyphenyl)amino]methylen}-4-methylbenzolsulfonamid [German] [ACD/IUPAC Name]
N-{[(4,6-Dimethyl-2-pyrimidinyl)amino][(2-methoxyphenyl)amino]methylene}-4-methylbenzenesulfonamide [ACD/IUPAC Name]
N-{[(4,6-Diméthyl-2-pyrimidinyl)amino][(2-méthoxyphényl)amino]méthylène}-4-méthylbenzènesulfonamide [French] [ACD/IUPAC Name]
(1Z)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-2-[(2-methoxyphenyl)amino]-1-[(4-methylphenyl)sulfonyl]-1-azaethene
1-(4,6-dimethylpyrimidin-2-yl)-3-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonylguanidine
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 616.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.5±3.0 kJ/mol
Flash Point: 326.9±34.3 °C
Index of Refraction: 1.625
Molar Refractivity: 117.4±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 259.60
ACD/KOC (pH 5.5): 1861.10
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 259.60
ACD/KOC (pH 7.4): 1861.10
Polar Surface Area: 114 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 47.3±7.0 dyne/cm
Molar Volume: 331.8±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-012  (Modified Grain method)
    Subcooled liquid VP: 3.31E-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):  0.6433
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.26063 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.097E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -11.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.385
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3734
   Biowin2 (Non-Linear Model)     :   0.0538
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7063  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8886  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4751
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5953
 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):  4.41E-008 Pa (3.31E-010 mm Hg)
  Log Koa (Koawin est  ): 15.385
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  68 
       Octanol/air (Koa) model:  596 
   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 =  73.5185 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.746 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    :  4.719E+004
      Log Koc:  4.674 

 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 = 2.473 (BCF = 297)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.081E+009  hours   (3.784E+008 days)
    Half-Life from Model Lake : 9.906E+010  hours   (4.128E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       0.000958        3.49         1000       
   Water     4               4.32e+003    1000       
   Soil      93.6            8.64e+003    1000       
   Sediment  2.35            3.89e+004    0          
     Persistence Time: 8.04e+003 hr




                    

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