ChemSpider 2D Image | (E)-N-((4,6-dimethylpyrimidin-2-ylamino)(4-isopropylphenylamino)methylene)benzenesulfonamide | C22H25N5O2S

(E)-N-((4,6-dimethylpyrimidin-2-ylamino)(4-isopropylphenylamino)methylene)benzenesulfonamide

  • Molecular FormulaC22H25N5O2S
  • Average mass423.531 Da
  • Monoisotopic mass423.172882 Da
  • ChemSpider ID1269508

More details:

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

(E)-N-((4,6-dimethylpyrimidin-2-ylamino)(4-isopropylphenylamino)methylene)benzenesulfonamide
Benzenesulfonamide, N-[(1E)-[(4,6-dimethyl-2-pyrimidinyl)amino][[4-(1-methylethyl)phenyl]amino]methylene]-
Benzenesulfonamide, N-[[(4,6-dimethyl-2-pyrimidinyl)amino][[4-(1-methylethyl)phenyl]amino]methylene]- [ACD/Index Name]
N-{(E)-[(4,6-Dimethylpyrimidin-2-yl)amino][(4-isopropylphenyl)amino]methylene}benzenesulfonamide
N-{[(4,6-Dimethyl-2-pyrimidinyl)amino][(4-isopropylphenyl)amino]methylen}benzolsulfonamid [German] [ACD/IUPAC Name]
N-{[(4,6-Dimethyl-2-pyrimidinyl)amino][(4-isopropylphenyl)amino]methylene}benzenesulfonamide [ACD/IUPAC Name]
N-{[(4,6-Diméthyl-2-pyrimidinyl)amino][(4-isopropylphényl)amino]méthylène}benzènesulfonamide [French] [ACD/IUPAC Name]
(1E)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-2-{[4-(methylethyl)phenyl]amino}-1-(phenylsulfonyl)-1-azaethene
2-(benzenesulfonyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-(4-propan-2-ylphenyl)guanidine
385390-21-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 13120421 [DBID]
EU-0012960 [DBID]
ZINC01746823 [DBID]
ZINC04329334 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 599.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.3±3.0 kJ/mol
    Flash Point: 316.4±32.9 °C
    Index of Refraction: 1.624
    Molar Refractivity: 120.6±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.70
    ACD/LogD (pH 5.5): 3.94
    ACD/BCF (pH 5.5): 578.78
    ACD/KOC (pH 5.5): 3303.79
    ACD/LogD (pH 7.4): 3.94
    ACD/BCF (pH 7.4): 578.78
    ACD/KOC (pH 7.4): 3303.79
    Polar Surface Area: 105 Å2
    Polarizability: 47.8±0.5 10-24cm3
    Surface Tension: 46.1±7.0 dyne/cm
    Molar Volume: 341.3±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) =  4.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-012  (Modified Grain method)
    Subcooled liquid VP: 5.15E-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):  0.13
       log Kow used: 4.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.077913 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.97E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.302E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.95  (KowWin est)
  Log Kaw used:  -9.790  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.740
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3705
   Biowin2 (Non-Linear Model)     :   0.0359
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7908  (months      )
   Biowin4 (Primary Survey Model) :   2.8192  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7071
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4397
 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):  6.87E-008 Pa (5.15E-010 mm Hg)
  Log Koa (Koawin est  ): 14.740
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  43.7 
       Octanol/air (Koa) model:  135 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.5900 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.449 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    :  1.98E+005
      Log Koc:  5.297 

 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 = 3.110 (BCF = 1289)
       log Kow used: 4.95 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.035E+008  hours   (1.265E+007 days)
    Half-Life from Model Lake : 3.311E+009  hours   (1.38E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              76.05  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.39  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       0.0241          2.9          1000       
   Water     7.49            1.44e+003    1000       
   Soil      72              2.88e+003    1000       
   Sediment  20.5            1.3e+004     0          
     Persistence Time: 2.78e+003 hr

    Click to predict properties on the Chemicalize site


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