ChemSpider 2D Image | ethyl 4-[2-(4-methoxyphenyl)acetohydrazido]-4-oxobutanoate | C15H20N2O5

ethyl 4-[2-(4-methoxyphenyl)acetohydrazido]-4-oxobutanoate

  • Molecular FormulaC15H20N2O5
  • Average mass308.330 Da
  • Monoisotopic mass308.137207 Da
  • ChemSpider ID3599954

More details:

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

4-{2-[2-(4-Méthoxyphényl)acétyl]hydrazino}-4-oxobutanoate d'éthyle [French] [ACD/IUPAC Name]
Butanedioic acid, monoethyl ester, 2-[2-(4-methoxyphenyl)acetyl]hydrazide [ACD/Index Name]
ethyl 4-[2-(4-methoxyphenyl)acetohydrazido]-4-oxobutanoate
Ethyl 4-{2-[(4-methoxyphenyl)acetyl]hydrazino}-4-oxobutanoate [ACD/IUPAC Name]
Ethyl-4-{2-[(4-methoxyphenyl)acetyl]hydrazino}-4-oxobutanoat [German] [ACD/IUPAC Name]
3-{N'-[2-(4-Methoxy-phenyl)-acetyl]-hydrazinocarbonyl}-propionic acid ethyl ester
356551-55-8 [RN]
AC1NAAK4
AGN-PC-0LAG2L
AKOS000489910
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40688507 [DBID]
ZINC04551484 [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: 554.9±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.6±3.0 kJ/mol
    Flash Point: 289.4±27.3 °C
    Index of Refraction: 1.520
    Molar Refractivity: 79.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 1.20
    ACD/LogD (pH 5.5): 0.96
    ACD/BCF (pH 5.5): 3.16
    ACD/KOC (pH 5.5): 79.31
    ACD/LogD (pH 7.4): 0.96
    ACD/BCF (pH 7.4): 3.16
    ACD/KOC (pH 7.4): 79.29
    Polar Surface Area: 94 Å2
    Polarizability: 31.4±0.5 10-24cm3
    Surface Tension: 43.7±3.0 dyne/cm
    Molar Volume: 260.6±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) =  0.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.94E-011  (Modified Grain method)
    Subcooled liquid VP: 7.76E-009 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):  2619
       log Kow used: 0.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2138e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.81E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.202E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.73  (KowWin est)
  Log Kaw used:  -12.706  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.436
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9615
   Biowin2 (Non-Linear Model)     :   0.9961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5250  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6404  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0871
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6013
 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):  1.03E-006 Pa (7.76E-009 mm Hg)
  Log Koa (Koawin est  ): 13.436
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.9 
       Octanol/air (Koa) model:  6.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.3813 E-12 cm3/molecule-sec
      Half-Life =     0.252 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.029 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  453
      Log Koc:  2.656 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.465E-002  L/mol-sec
  Kb Half-Life at pH 8:     179.673  days   
  Kb Half-Life at pH 7:       4.919  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.73 (estimated)

 Volatilization from Water:
    Henry LC:  4.81E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.137E+011  hours   (8.906E+009 days)
    Half-Life from Model Lake : 2.332E+012  hours   (9.715E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.09e-005       6.06         1000       
   Water     43.1            900          1000       
   Soil      56.8            1.8e+003     1000       
   Sediment  0.0871          8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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