ChemSpider 2D Image | ethyl 4-{3-[(2,5-dimethylphenyl)carbamoyl]propanehydrazido}-4-oxobutanoate | C18H25N3O5

ethyl 4-{3-[(2,5-dimethylphenyl)carbamoyl]propanehydrazido}-4-oxobutanoate

  • Molecular FormulaC18H25N3O5
  • Average mass363.408 Da
  • Monoisotopic mass363.179413 Da
  • ChemSpider ID3114691

More details:

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

4-(2-{4-[(2,5-Diméthylphényl)amino]-4-oxobutanoyl}hydrazino)-4-oxobutanoate d'éthyle [French] [ACD/IUPAC Name]
Butanedioic acid, monoethyl ester, 2-[4-[(2,5-dimethylphenyl)amino]-1,4-dioxobutyl]hydrazide [ACD/Index Name]
Ethyl 4-(2-{4-[(2,5-dimethylphenyl)amino]-4-oxobutanoyl}hydrazino)-4-oxobutanoate [ACD/IUPAC Name]
ethyl 4-{3-[(2,5-dimethylphenyl)carbamoyl]propanehydrazido}-4-oxobutanoate
Ethyl-4-(2-{4-[(2,5-dimethylphenyl)amino]-4-oxobutanoyl}hydrazino)-4-oxobutanoat [German] [ACD/IUPAC Name]
356551-83-2 [RN]
4-{N'-[3-(2,5-Dimethyl-phenylcarbamoyl)-propionyl]-hydrazino}-4-oxo-butyric acid ethyl ester
AC1MZ0YK
AGN-PC-0L1P2D
AKOS003415593
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40688255 [DBID]
ZINC04614987 [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: 637.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.1±3.0 kJ/mol
    Flash Point: 339.1±31.5 °C
    Index of Refraction: 1.549
    Molar Refractivity: 96.3±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 1.60
    ACD/LogD (pH 5.5): 1.28
    ACD/BCF (pH 5.5): 5.56
    ACD/KOC (pH 5.5): 118.81
    ACD/LogD (pH 7.4): 1.28
    ACD/BCF (pH 7.4): 5.56
    ACD/KOC (pH 7.4): 118.76
    Polar Surface Area: 114 Å2
    Polarizability: 38.2±0.5 10-24cm3
    Surface Tension: 47.8±3.0 dyne/cm
    Molar Volume: 302.5±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) =  0.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-014  (Modified Grain method)
    Subcooled liquid VP: 6.34E-012 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):  160.3
       log Kow used: 0.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  84615 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.013E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.23  (KowWin est)
  Log Kaw used:  -17.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.485
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0682
   Biowin2 (Non-Linear Model)     :   0.9969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3324  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6207  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0834
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5394
 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):  8.45E-010 Pa (6.34E-012 mm Hg)
  Log Koa (Koawin est  ): 17.485
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.55E+003 
       Octanol/air (Koa) model:  7.5E+004 
   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 =  60.1240 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.135 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    :  2894
      Log Koc:  3.461 

 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: 0.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.207E+015  hours   (3.42E+014 days)
    Half-Life from Model Lake : 8.953E+016  hours   (3.73E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.23e-007       4.27         1000       
   Water     45.3            900          1000       
   Soil      54.6            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 988 hr

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