ChemSpider 2D Image | N-(3,4-Dimethoxyphenyl)-4-methyl-N-{2-oxo-2-[(2E)-2-(3-pyridinylmethylene)hydrazino]ethyl}benzenesulfonamide | C23H24N4O5S

N-(3,4-Dimethoxyphenyl)-4-methyl-N-{2-oxo-2-[(2E)-2-(3-pyridinylmethylene)hydrazino]ethyl}benzenesulfonamide

  • Molecular FormulaC23H24N4O5S
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5268780

  • Double-bond stereo - Double-bond stereo

More details:

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

N-(3,4-Dimethoxyphenyl)-4-methyl-N-{2-oxo-2-[(2E)-2-(3-pyridinylmethylen)hydrazino]ethyl}benzolsulfonamid [German] [ACD/IUPAC Name]
N-(3,4-Dimethoxyphenyl)-4-methyl-N-{2-oxo-2-[(2E)-2-(3-pyridinylmethylene)hydrazino]ethyl}benzenesulfonamide [ACD/IUPAC Name]
N-(3,4-Diméthoxyphényl)-4-méthyl-N-{2-oxo-2-[(2E)-2-(3-pyridinylméthylène)hydrazino]éthyl}benzènesulfonamide [French] [ACD/IUPAC Name]
2-(3,4-DIMETHOXY-N-(4-METHYLPHENYL)SULFONYLANILINO)-N-(PYRIDIN-3-YLMETHYLIDENEAMINO)ACETAMIDE
2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(E)-pyridin-3-ylmethylideneamino]acetamide
354129-55-8 [RN]
N-(3,4-Dimethoxy-phenyl)-4-methyl-N-(pyridin-3-ylmethylene-hydrazinocarbonylmethyl)-benzenesulfonamide
N-(3,4-dimethoxyphenyl)-4-methyl-N-{2-oxo-2-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]ethyl}benzenesulfonamide (non-preferred name)
RSYAARWKJYADQE-MFKUBSTISA-N

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

AO-081/13877090 [DBID]

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

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  660.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-015  (Modified Grain method)
    Subcooled liquid VP: 1.89E-012 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):  281.8
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.599 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.054E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -15.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.420
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6884
   Biowin2 (Non-Linear Model)     :   0.4480
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7585  (months      )
   Biowin4 (Primary Survey Model) :   3.2387  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1524
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3116
 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):  2.52E-010 Pa (1.89E-012 mm Hg)
  Log Koa (Koawin est  ): 17.420
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.19E+004 
       Octanol/air (Koa) model:  6.46E+004 
   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 = 136.1673 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.943 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    :  1.412E+005
      Log Koc:  5.150 

 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 = 1.018 (BCF = 10.43)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.021E+013  hours   (3.342E+012 days)
    Half-Life from Model Lake :  8.75E+014  hours   (3.646E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       0.0001          1.89         1000       
   Water     18.6            1.44e+003    1000       
   Soil      81.3            2.88e+003    1000       
   Sediment  0.101           1.3e+004     0          
     Persistence Time: 2.12e+003 hr

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