ChemSpider 2D Image | 4-[3-(3,4-Dimethoxy-phenyl)-3-oxo-propenylamino]-benzenesulfonamide | C17H18N2O5S

4-[3-(3,4-Dimethoxy-phenyl)-3-oxo-propenylamino]-benzenesulfonamide

  • Molecular FormulaC17H18N2O5S
  • Average mass362.400 Da
  • Monoisotopic mass362.093628 Da
  • ChemSpider ID1468146
  • Double-bond stereo - Double-bond stereo


More details:






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

4-[3-(3,4-Dimethoxy-phenyl)-3-oxo-propenylamino]-benzenesulfonamide
4-{[(1E)-3-(3,4-Dimethoxyphenyl)-3-oxo-1-propen-1-yl]amino}benzenesulfonamide [ACD/IUPAC Name]
4-{[(1E)-3-(3,4-Diméthoxyphényl)-3-oxo-1-propén-1-yl]amino}benzènesulfonamide [French] [ACD/IUPAC Name]
4-{[(1E)-3-(3,4-Dimethoxyphenyl)-3-oxo-1-propen-1-yl]amino}benzolsulfonamid [German] [ACD/IUPAC Name]
4-{[(1E)-3-(3,4-Dimethoxyphenyl)-3-oxoprop-1-en-1-yl]amino}benzenesulfonamide
Benzenesulfonamide, 4-[[(1E)-3-(3,4-dimethoxyphenyl)-3-oxo-1-propen-1-yl]amino]- [ACD/Index Name]
374097-71-9 [RN]
4-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
C17H18N2O5S

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

ZINC00855020 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 573.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.9±3.0 kJ/mol
Flash Point: 300.4±32.9 °C
Index of Refraction: 1.609
Molar Refractivity: 94.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.96
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 10.36
ACD/KOC (pH 5.5): 185.49
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 7.4): 10.34
ACD/KOC (pH 7.4): 185.12
Polar Surface Area: 116 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 55.9±3.0 dyne/cm
Molar Volume: 271.9±3.0 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) =  0.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-010  (Modified Grain method)
    Subcooled liquid VP: 1.24E-008 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):  1163
       log Kow used: 0.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  664.23 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.305E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.76  (KowWin est)
  Log Kaw used:  -14.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.923
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6119
   Biowin2 (Non-Linear Model)     :   0.4998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1246  (months      )
   Biowin4 (Primary Survey Model) :   3.3485  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0552
   Biowin6 (MITI Non-Linear Model):   0.0086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4518
 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):  1.65E-006 Pa (1.24E-008 mm Hg)
  Log Koa (Koawin est  ): 14.923
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81 
       Octanol/air (Koa) model:  206 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.5800 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  41.1760 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.243 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.117 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.087500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  386.3
      Log Koc:  2.587 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.634E+012  hours   (2.764E+011 days)
    Half-Life from Model Lake : 7.237E+013  hours   (3.016E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.93e-007       6.35         1000       
   Water     45.6            1.44e+003    1000       
   Soil      54.3            2.88e+003    1000       
   Sediment  0.0938          1.3e+004     0          
     Persistence Time: 1.24e+003 hr




                    

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