ChemSpider 2D Image | N-(3,4-Dimethyl-1,2-oxazol-5-yl)-4-{[(1Z)-1-(5-oxo-1-phenyl-3-propyl-1,5-dihydro-4H-pyrazol-4-ylidene)ethyl]amino}benzenesulfonamide | C25H27N5O4S

N-(3,4-Dimethyl-1,2-oxazol-5-yl)-4-{[(1Z)-1-(5-oxo-1-phenyl-3-propyl-1,5-dihydro-4H-pyrazol-4-ylidene)ethyl]amino}benzenesulfonamide

  • Molecular FormulaC25H27N5O4S
  • Average mass493.578 Da
  • Monoisotopic mass493.178375 Da
  • ChemSpider ID12267059

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzenesulfonamide, 4-[[(1Z)-1-(1,5-dihydro-5-oxo-1-phenyl-3-propyl-4H-pyrazol-4-ylidene)ethyl]amino]-N-(3,4-dimethyl-5-isoxazolyl)- [ACD/Index Name]
N-(3,4-Dimethyl-1,2-oxazol-5-yl)-4-{[(1Z)-1-(5-oxo-1-phenyl-3-propyl-1,5-dihydro-4H-pyrazol-4-yliden)ethyl]amino}benzolsulfonamid [German] [ACD/IUPAC Name]
N-(3,4-Dimethyl-1,2-oxazol-5-yl)-4-{[(1Z)-1-(5-oxo-1-phenyl-3-propyl-1,5-dihydro-4H-pyrazol-4-ylidene)ethyl]amino}benzenesulfonamide [ACD/IUPAC Name]
N-(3,4-Diméthyl-1,2-oxazol-5-yl)-4-{[(1Z)-1-(5-oxo-1-phényl-3-propyl-1,5-dihydro-4H-pyrazol-4-ylidène)éthyl]amino}benzènesulfonamide [French] [ACD/IUPAC Name]
884403-43-4 [RN]
N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(1Z)-1-(5-oxo-1-phenyl-3-propylpyrazol-4-ylidene)ethyl]amino]benzenesulfonamide
N-(3,4-Dimethyl-isoxazol-5-yl)-4-[1-(5-oxo-1-phenyl-3-propyl-1,5-dihydro-pyrazol-4-ylidene)-ethylamino]-benzenesulfonamide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 633.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.6±3.0 kJ/mol
    Flash Point: 336.9±34.3 °C
    Index of Refraction: 1.649
    Molar Refractivity: 135.0±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.35
    ACD/LogD (pH 5.5): 1.30
    ACD/BCF (pH 5.5): 1.57
    ACD/KOC (pH 5.5): 10.37
    ACD/LogD (pH 7.4): 1.39
    ACD/BCF (pH 7.4): 1.94
    ACD/KOC (pH 7.4): 12.84
    Polar Surface Area: 125 Å2
    Polarizability: 53.5±0.5 10-24cm3
    Surface Tension: 50.8±7.0 dyne/cm
    Molar Volume: 370.7±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) =  5.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  678.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.93E-016  (Modified Grain method)
    Subcooled liquid VP: 6.21E-013 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):  0.03026
       log Kow used: 5.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00055505 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.273E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.17  (KowWin est)
  Log Kaw used:  -15.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.550
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5162
   Biowin2 (Non-Linear Model)     :   0.0496
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8458  (months      )
   Biowin4 (Primary Survey Model) :   2.8951  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6574
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9331
 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):  8.28E-011 Pa (6.21E-013 mm Hg)
  Log Koa (Koawin est  ): 20.550
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.62E+004 
       Octanol/air (Koa) model:  8.71E+007 
   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 =  56.8738 E-12 cm3/molecule-sec
      Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.257 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   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    :  7.845E+006
      Log Koc:  6.895 

 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 = 3.281 (BCF = 1909)
       log Kow used: 5.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.275E+014  hours   (5.314E+012 days)
    Half-Life from Model Lake : 1.391E+015  hours   (5.797E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              82.41  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.70  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       0.000118        3.8          1000       
   Water     5.46            1.44e+003    1000       
   Soil      70.5            2.88e+003    1000       
   Sediment  24              1.3e+004     0          
     Persistence Time: 3.72e+003 hr

    Click to predict properties on the Chemicalize site


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