ChemSpider 2D Image | 4-[(E)-(4-Cyanobenzylidene)amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide | C18H14N4O3S

4-[(E)-(4-Cyanobenzylidene)amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide

  • Molecular FormulaC18H14N4O3S
  • Average mass366.394 Da
  • Monoisotopic mass366.078674 Da
  • ChemSpider ID942983

  • Double-bond stereo - Double-bond stereo

More details:

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

4-[(E)-(4-Cyanbenzyliden)amino]-N-(5-methyl-1,2-oxazol-3-yl)benzolsulfonamid [German] [ACD/IUPAC Name]
4-[(E)-(4-Cyanobenzylidene)amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide [ACD/IUPAC Name]
4-[(E)-(4-Cyanobenzylidène)amino]-N-(5-méthyl-1,2-oxazol-3-yl)benzènesulfonamide [French] [ACD/IUPAC Name]
4-{[(E)-(4-Cyanophenyl)methylene]amino}-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
Benzenesulfonamide, 4-[[(1E)-(4-cyanophenyl)methylene]amino]-N-(5-methyl-3-isoxazolyl)- [ACD/Index Name]
(E)-4-((4-cyanobenzylidene)amino)-N-(5-methylisoxazol-3-yl)benzenesulfonamide
4-[(1E)-2-(4-{[(5-methylisoxazol-3-yl)amino]sulfonyl}phenyl)-2-azavinyl]benzenecarbonitrile
4-[(4-cyanobenzylidene)amino]-N-(5-methyl-3-isoxazolyl)benzenesulfonamide
4-[(4-Cyano-benzylidene)-amino]-N-(5-methyl-isoxazol-3-yl)-benzenesulfonamide
4-{[(1E)-(4-cyanophenyl)methylene]amino}-N-(5-methylisoxazol-3-yl)benzenesulfonamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00803196 [DBID]
ZINC00835968 [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: 609.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.5±3.0 kJ/mol
    Flash Point: 322.1±34.3 °C
    Index of Refraction: 1.651
    Molar Refractivity: 99.9±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.71
    ACD/LogD (pH 5.5): 2.74
    ACD/BCF (pH 5.5): 70.79
    ACD/KOC (pH 5.5): 722.84
    ACD/LogD (pH 7.4): 2.04
    ACD/BCF (pH 7.4): 14.13
    ACD/KOC (pH 7.4): 144.24
    Polar Surface Area: 117 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 54.7±7.0 dyne/cm
    Molar Volume: 273.6±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) =  2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.09E-011  (Modified Grain method)
    Subcooled liquid VP: 4.53E-009 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):  38.55
       log Kow used: 2.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.66413 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.78E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.864E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (KowWin est)
  Log Kaw used:  -10.709  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.869
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9348
   Biowin2 (Non-Linear Model)     :   0.9538
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2323  (months      )
   Biowin4 (Primary Survey Model) :   3.1854  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2006
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3615
 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):  6.04E-007 Pa (4.53E-009 mm Hg)
  Log Koa (Koawin est  ): 12.869
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.97 
       Octanol/air (Koa) model:  1.82 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.0760 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.635 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.056E+004
      Log Koc:  4.849 

 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 = 0.960 (BCF = 9.129)
       log Kow used: 2.16 (estimated)

 Volatilization from Water:
    Henry LC:  4.78E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.345E+009  hours   (9.769E+007 days)
    Half-Life from Model Lake : 2.558E+010  hours   (1.066E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.42  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.32  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       0.000916        1.27         1000       
   Water     20              1.44e+003    1000       
   Soil      79.9            2.88e+003    1000       
   Sediment  0.0975          1.3e+004     0          
     Persistence Time: 2.02e+003 hr

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