ChemSpider 2D Image | Ethyl (2E)-4-[2-(4-anilino-4-oxobutanoyl)hydrazino]-4-oxo-2-butenoate | C16H19N3O5

Ethyl (2E)-4-[2-(4-anilino-4-oxobutanoyl)hydrazino]-4-oxo-2-butenoate

  • Molecular FormulaC16H19N3O5
  • Average mass333.339 Da
  • Monoisotopic mass333.132477 Da
  • ChemSpider ID4904884
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-4-[2-(4-Anilino-4-oxobutanoyl)hydrazino]-4-oxo-2-buténoate d'éthyle [French] [ACD/IUPAC Name]
2-Butenedioic acid, monoethyl ester, 2-[1,4-dioxo-4-(phenylamino)butyl]hydrazide, (2E)- [ACD/Index Name]
Ethyl (2E)-4-[2-(4-anilino-4-oxobutanoyl)hydrazino]-4-oxo-2-butenoate [ACD/IUPAC Name]
ethyl (2E)-4-oxo-4-{2-[4-oxo-4-(phenylamino)butanoyl]hydrazinyl}but-2-enoate
Ethyl-(2E)-4-[2-(4-anilino-4-oxobutanoyl)hydrazino]-4-oxo-2-butenoat [German] [ACD/IUPAC Name]
4-Oxo-4-[N'-(3-phenylcarbamoyl-propionyl)-hydrazino]-but-2-enoic acid ethyl ester
ethyl (2E)-3-{N-[3-(N-phenylcarbamoyl)propanoylamino]carbamoyl}prop-2-enoate
ethyl (2E)-4-[2-(4-anilino-4-oxobutanoyl)hydrazino]-4-oxobut-2-enoate
ethyl (E)-4-[2-(4-anilino-4-oxobutanoyl)hydrazino]-4-oxo-2-butenoate
ETHYL (E)-4-[2-(4-ANILINO-4-OXOBUTANOYL)HYDRAZINYL]-4-OXOBUT-2-ENOATE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 653.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.3±3.0 kJ/mol
Flash Point: 349.1±31.5 °C
Index of Refraction: 1.572
Molar Refractivity: 86.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 0.49
ACD/LogD (pH 5.5): 0.48
ACD/BCF (pH 5.5): 1.36
ACD/KOC (pH 5.5): 43.34
ACD/LogD (pH 7.4): 0.46
ACD/BCF (pH 7.4): 1.30
ACD/KOC (pH 7.4): 41.49
Polar Surface Area: 114 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 51.9±3.0 dyne/cm
Molar Volume: 263.5±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) =  0.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  620.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.33E-014  (Modified Grain method)
    Subcooled liquid VP: 2.08E-011 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):  2881
       log Kow used: 0.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.592E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.51  (KowWin est)
  Log Kaw used:  -17.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.451
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1013
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5705  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8061  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0199
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0324
 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):  2.77E-009 Pa (2.08E-011 mm Hg)
  Log Koa (Koawin est  ): 18.451
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E+003 
       Octanol/air (Koa) model:  6.93E+005 
   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 =  37.4511 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  38.3821 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.427 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.344 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.087500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
   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    :  1081
      Log Koc:  3.034 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.131E-001  L/mol-sec
  Kb Half-Life at pH 8:      37.643  days   
  Kb Half-Life at pH 7:       1.031  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.51 (estimated)

 Volatilization from Water:
    Henry LC:  2.8E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.818E+016  hours   (1.591E+015 days)
    Half-Life from Model Lake : 4.165E+017  hours   (1.735E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.05e-008       6.71         1000       
   Water     44.3            900          1000       
   Soil      55.6            1.8e+003     1000       
   Sediment  0.0878          8.1e+003     0          
     Persistence Time: 1e+003 hr




                    

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