ChemSpider 2D Image | N'-[(E)-{1-[4-(Dimethylamino)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl}methylene]acetohydrazide | C17H22N4O

N'-[(E)-{1-[4-(Dimethylamino)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl}methylene]acetohydrazide

  • Molecular FormulaC17H22N4O
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5274787
  • Double-bond stereo - Double-bond stereo


More details:






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

Acetic acid, 2-[(1E)-[1-[4-(dimethylamino)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl]methylene]hydrazide [ACD/Index Name]
N'-[(E)-{1-[4-(Dimethylamino)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl}methylen]acetohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-{1-[4-(Dimethylamino)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl}methylene]acetohydrazide [ACD/IUPAC Name]
N'-[(E)-{1-[4-(Diméthylamino)phényl]-2,5-diméthyl-1H-pyrrol-3-yl}méthylène]acétohydrazide [French] [ACD/IUPAC Name]
444543-65-1 [RN]
Acetic acid [1-(4-dimethylamino-phenyl)-2,5-dimethyl-1H-pyrrol-3-ylmethylene]-hydrazide
C17H22N4O
N-[(E)-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
N'-[(E)-{1-[4-(dimethylamino)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl}methylidene]acetohydrazide

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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-009  (Modified Grain method)
    Subcooled liquid VP: 1.25E-007 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):  50.67
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  802.62 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.364E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -13.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.732
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5096
   Biowin2 (Non-Linear Model)     :   0.0914
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1353  (months      )
   Biowin4 (Primary Survey Model) :   2.9922  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1449
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6651
 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):  1.67E-005 Pa (1.25E-007 mm Hg)
  Log Koa (Koawin est  ): 16.732
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.18 
       Octanol/air (Koa) model:  1.32E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.867 
       Mackay model           :  0.935 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.3436 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.610 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.901 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.065E+004
      Log Koc:  4.315 

 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 = 1.458 (BCF = 28.73)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.536E+012  hours   (1.473E+011 days)
    Half-Life from Model Lake : 3.858E+013  hours   (1.607E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       1.58e-008       1.22         1000       
   Water     11.9            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  0.188           1.3e+004     0          
     Persistence Time: 2.58e+003 hr




                    

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