ChemSpider 2D Image | N-(4-Ethoxyphenyl)-4-{2-[(4-methylphenoxy)acetyl]hydrazino}-4-oxobutanamide | C21H25N3O5

N-(4-Ethoxyphenyl)-4-{2-[(4-methylphenoxy)acetyl]hydrazino}-4-oxobutanamide

  • Molecular FormulaC21H25N3O5
  • Average mass399.440 Da
  • Monoisotopic mass399.179413 Da
  • ChemSpider ID3623500

More details:

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

Butanoic acid, 4-[(4-ethoxyphenyl)amino]-4-oxo-, 2-[2-(4-methylphenoxy)acetyl]hydrazide [ACD/Index Name]
N-(4-Ethoxyphenyl)-4-{2-[(4-methylphenoxy)acetyl]hydrazino}-4-oxobutanamid [German] [ACD/IUPAC Name]
N-(4-Ethoxyphenyl)-4-{2-[(4-methylphenoxy)acetyl]hydrazino}-4-oxobutanamide [ACD/IUPAC Name]
N-(4-Éthoxyphényl)-4-{2-[2-(4-méthylphénoxy)acétyl]hydrazino}-4-oxobutanamide [French] [ACD/IUPAC Name]
356541-37-2 [RN]
AGN-PC-0LAV50
ARONIS000565
CHEMBL1562219
MFCD03109821
MLS000701397
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40688354 [DBID]
ZINC04600188 [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: 723.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 105.7±3.0 kJ/mol
    Flash Point: 391.5±32.9 °C
    Index of Refraction: 1.582
    Molar Refractivity: 108.7±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 2.50
    ACD/LogD (pH 5.5): 1.87
    ACD/BCF (pH 5.5): 15.59
    ACD/KOC (pH 5.5): 248.53
    ACD/LogD (pH 7.4): 1.87
    ACD/BCF (pH 7.4): 15.57
    ACD/KOC (pH 7.4): 248.22
    Polar Surface Area: 106 Å2
    Polarizability: 43.1±0.5 10-24cm3
    Surface Tension: 49.2±3.0 dyne/cm
    Molar Volume: 325.6±3.0 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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  687.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.97E-016  (Modified Grain method)
    Subcooled liquid VP: 3.52E-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):  57.74
       log Kow used: 2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2677.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.09E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.704E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -17.538  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.558
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0860
   Biowin2 (Non-Linear Model)     :   0.9939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0711  (months      )
   Biowin4 (Primary Survey Model) :   3.5626  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0268
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4866
 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-011 Pa (3.52E-013 mm Hg)
  Log Koa (Koawin est  ): 19.558
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.39E+004 
       Octanol/air (Koa) model:  8.87E+006 
   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 =  64.6564 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.985 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    :  2.285E+004
      Log Koc:  4.359 

 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 = 0.858 (BCF = 7.211)
       log Kow used: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  7.09E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.65E+016  hours   (6.877E+014 days)
    Half-Life from Model Lake :   1.8E+017  hours   (7.502E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  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       2.89e-006       3.97         1000       
   Water     22.7            1.44e+003    1000       
   Soil      77.2            2.88e+003    1000       
   Sediment  0.092           1.3e+004     0          
     Persistence Time: 1.91e+003 hr

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