ChemSpider 2D Image | (3E)-3-({[(2,4-Dimethoxyphenyl)amino](oxo)acetyl}hydrazono)-N-(2-methoxybenzyl)butanamide | C22H26N4O6

(3E)-3-({[(2,4-Dimethoxyphenyl)amino](oxo)acetyl}hydrazono)-N-(2-methoxybenzyl)butanamide

  • Molecular FormulaC22H26N4O6
  • Average mass442.465 Da
  • Monoisotopic mass442.185242 Da
  • ChemSpider ID7873898

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E)-3-({[(2,4-Dimethoxyphenyl)amino](oxo)acetyl}hydrazono)-N-(2-methoxybenzyl)butanamid [German] [ACD/IUPAC Name]
(3E)-3-({[(2,4-Dimethoxyphenyl)amino](oxo)acetyl}hydrazono)-N-(2-methoxybenzyl)butanamide [ACD/IUPAC Name]
(3E)-3-({2-[(2,4-Diméthoxyphényl)amino]-2-oxoacétyl}hydrazono)-N-(2-méthoxybenzyl)butanamide [French] [ACD/IUPAC Name]
Acetic acid, 2-[(2,4-dimethoxyphenyl)amino]-2-oxo-, 2-[(1E)-3-[[(2-methoxyphenyl)methyl]amino]-1-methyl-3-oxopropylidene]hydrazide [ACD/Index Name]
(3E)-3-(2-{[(2,4-dimethoxyphenyl)amino](oxo)acetyl}hydrazinylidene)-N-(2-methoxybenzyl)butanamide
3-[(2,4-Dimethoxy-phenylaminooxalyl)-hydrazono]-N-(2-methoxy-benzyl)-butyramide
339322-56-4 [RN]
N-((1E)-3-{N-[(2-methoxyphenyl)methyl]carbamoyl}-2-methyl-1-azaprop-1-enyl)-N'-(2,4-dimethoxyphenyl)ethane-1,2-diamide
N-(2,4-dimethoxyphenyl)-N'-[(E)-[4-[(2-methoxyphenyl)methylamino]-4-oxobutan-2-ylidene]amino]oxamide

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

A1308/0059507 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.571
    Molar Refractivity: 117.0±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 3
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 1.07
    ACD/LogD (pH 5.5): 1.65
    ACD/BCF (pH 5.5): 10.63
    ACD/KOC (pH 5.5): 188.92
    ACD/LogD (pH 7.4): 1.65
    ACD/BCF (pH 7.4): 10.48
    ACD/KOC (pH 7.4): 186.31
    Polar Surface Area: 127 Å2
    Polarizability: 46.4±0.5 10-24cm3
    Surface Tension: 44.1±7.0 dyne/cm
    Molar Volume: 356.1±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) =  2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  725.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  317.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-017  (Modified Grain method)
    Subcooled liquid VP: 3.52E-014 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):  21.11
       log Kow used: 2.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  701.26 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.909E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.22  (KowWin est)
  Log Kaw used:  -20.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.245
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3529
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9386  (months      )
   Biowin4 (Primary Survey Model) :   3.8516  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2876
   Biowin6 (MITI Non-Linear Model):   0.0361
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7333
 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):  4.69E-012 Pa (3.52E-014 mm Hg)
  Log Koa (Koawin est  ): 22.245
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.39E+005 
       Octanol/air (Koa) model:  4.32E+009 
   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 = 218.3471 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.588 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    :  2499
      Log Koc:  3.398 

 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 = 1.010 (BCF = 10.22)
       log Kow used: 2.22 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.331E+018  hours   (2.221E+017 days)
    Half-Life from Model Lake : 5.816E+019  hours   (2.423E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.51  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.41  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       9.6e-008        1.18         1000       
   Water     18.8            1.44e+003    1000       
   Soil      81.1            2.88e+003    1000       
   Sediment  0.1             1.3e+004     0          
     Persistence Time: 2.11e+003 hr

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