ChemSpider 2D Image | N-{2-[(2E)-2-{[1-(3,4-Dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}hydrazino]-2-oxoethyl}-N-(4-ethoxyphenyl)methanesulfonamide | C26H32N4O4S

N-{2-[(2E)-2-{[1-(3,4-Dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}hydrazino]-2-oxoethyl}-N-(4-ethoxyphenyl)methanesulfonamide

  • Molecular FormulaC26H32N4O4S
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5268938
  • Double-bond stereo - Double-bond stereo


More details:






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

N-{2-[(2E)-2-{[1-(3,4-Dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylen}hydrazino]-2-oxoethyl}-N-(4-ethoxyphenyl)methansulfonamid [German] [ACD/IUPAC Name]
N-{2-[(2E)-2-{[1-(3,4-Dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}hydrazino]-2-oxoethyl}-N-(4-ethoxyphenyl)methanesulfonamide [ACD/IUPAC Name]
N-{2-[(2E)-2-{[1-(3,4-Diméthylphényl)-2,5-diméthyl-1H-pyrrol-3-yl]méthylène}hydrazino]-2-oxoéthyl}-N-(4-éthoxyphényl)méthanesulfonamide [French] [ACD/IUPAC Name]
496952-34-2 [RN]
N-[(E)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-ethoxy-N-methylsulfonylanilino)acetamide
N-[[1-(3,4-DIMETHYLPHENYL)-2,5-DIMETHYLPYRROL-3-YL]METHYLIDENEAMINO]-2-(4-ETHOXY-N-METHYLSULFONYLANILINO)ACETAMIDE
N-[1-(3,4-Dimethyl-phenyl)-2,5-dimethyl-1H-pyrrol-3-ylmethylene-hydrazinocarbonylmethyl]-N-(4-ethoxy-phenyl)-methanesulfonamide
N-{2-[(2E)-2-{[1-(3,4-dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}hydrazinyl]-2-oxoethyl}-N-(4-ethoxyphenyl)methanesulfonamide (non-preferred name)
PXHUESYLCKBCCA-JVWAILMASA-N

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

AO-081/40681583 [DBID]

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

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) =  5.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  687.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.14E-016  (Modified Grain method)
    Subcooled liquid VP: 3.69E-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):  0.02755
       log Kow used: 5.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2188 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.448E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.19  (KowWin est)
  Log Kaw used:  -15.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.533
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8617
   Biowin2 (Non-Linear Model)     :   0.6256
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7442  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9342  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2486
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3105
 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):  4.92E-011 Pa (3.69E-013 mm Hg)
  Log Koa (Koawin est  ): 20.533
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.1E+004 
       Octanol/air (Koa) model:  8.38E+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 = 221.7328 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.579 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.395E+006
      Log Koc:  6.144 

 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 = 3.300 (BCF = 1996)
       log Kow used: 5.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.175E+014  hours   (4.898E+012 days)
    Half-Life from Model Lake : 1.282E+015  hours   (5.343E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              82.88  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.17  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       8.19e-005       1.16         1000       
   Water     2.57            4.32e+003    1000       
   Soil      78.5            8.64e+003    1000       
   Sediment  18.9            3.89e+004    0          
     Persistence Time: 9.95e+003 hr




                    

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