ChemSpider 2D Image | 2-[(2E)-2-(2-{2-[(2,5-Dimethylphenyl)amino]-2-oxoethoxy}benzylidene)hydrazino]-2-oxo-N-(1-phenylethyl)acetamide | C27H28N4O4

2-[(2E)-2-(2-{2-[(2,5-Dimethylphenyl)amino]-2-oxoethoxy}benzylidene)hydrazino]-2-oxo-N-(1-phenylethyl)acetamide

  • Molecular FormulaC27H28N4O4
  • Average mass472.536 Da
  • Monoisotopic mass472.211060 Da
  • ChemSpider ID16780563

  • Double-bond stereo - Double-bond stereo

More details:

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

1-{N'-[(E)-(2-{[(2,5-dimethylphenyl)carbamoyl]methoxy}phenyl)methylidene]hydrazinecarbonyl}-N-(1-phenylethyl)formamide
2-[(2E)-2-(2-{2-[(2,5-Dimethylphenyl)amino]-2-oxoethoxy}benzyliden)hydrazino]-2-oxo-N-(1-phenylethyl)acetamid [German] [ACD/IUPAC Name]
2-[(2E)-2-(2-{2-[(2,5-Dimethylphenyl)amino]-2-oxoethoxy}benzylidene)hydrazino]-2-oxo-N-(1-phenylethyl)acetamide [ACD/IUPAC Name]
2-[(2E)-2-(2-{2-[(2,5-Diméthylphényl)amino]-2-oxoéthoxy}benzylidène)hydrazino]-2-oxo-N-(1-phényléthyl)acétamide [French] [ACD/IUPAC Name]
Acetic acid, 2-oxo-2-[(1-phenylethyl)amino]-, 2-[(1E)-[2-[2-[(2,5-dimethylphenyl)amino]-2-oxoethoxy]phenyl]methylene]hydrazide [ACD/Index Name]
2-(2-{2-[2-(2,5-dimethylanilino)-2-oxoethoxy]benzylidene}hydrazino)-2-oxo-N-(1-phenylethyl)acetamide
2-(N'-{2-[(2,5-Dimethyl-phenylcarbamoyl)-methoxy]-benzylidene}-hydrazino)-2-oxo-N-(1-phenyl-ethyl)-acetamide
2-[(2E)-2-(2-{2-[(2,5-dimethylphenyl)amino]-2-oxoethoxy}benzylidene)hydrazinyl]-2-oxo-N-(1-phenylethyl)acetamide

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: 1.598
Molar Refractivity: 134.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 3.66
ACD/BCF (pH 5.5): 357.89
ACD/KOC (pH 5.5): 2341.87
ACD/LogD (pH 7.4): 3.66
ACD/BCF (pH 7.4): 356.14
ACD/KOC (pH 7.4): 2330.42
Polar Surface Area: 109 Å2
Polarizability: 53.5±0.5 10-24cm3
Surface Tension: 45.0±7.0 dyne/cm
Molar Volume: 395.8±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  769.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  338.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.95E-019  (Modified Grain method)
    Subcooled liquid VP: 2.18E-015 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):  0.9905
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.945 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.46E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.735E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -17.849  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.399
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3122
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8607  (months      )
   Biowin4 (Primary Survey Model) :   3.5218  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0333
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7796
 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):  2.91E-013 Pa (2.18E-015 mm Hg)
  Log Koa (Koawin est  ): 21.399
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03E+007 
       Octanol/air (Koa) model:  6.15E+008 
   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 =  95.8452 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.339 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    :  6.551E+004
      Log Koc:  4.816 

 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 = 2.036 (BCF = 108.6)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.678E+016  hours   (1.533E+015 days)
    Half-Life from Model Lake : 4.013E+017  hours   (1.672E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       0.000198        2.68         1000       
   Water     9.12            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.891           1.3e+004     0          
     Persistence Time: 2.83e+003 hr

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