ChemSpider 2D Image | Ethyl 1-{4-[2-(4-methoxybenzoyl)hydrazino]-4-oxobutanoyl}-4-piperidinecarboxylate | C20H27N3O6

Ethyl 1-{4-[2-(4-methoxybenzoyl)hydrazino]-4-oxobutanoyl}-4-piperidinecarboxylate

  • Molecular FormulaC20H27N3O6
  • Average mass405.445 Da
  • Monoisotopic mass405.189972 Da
  • ChemSpider ID4176032

More details:

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

1-{4-[2-(4-Méthoxybenzoyl)hydrazino]-4-oxobutanoyl}-4-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
1-Piperidinebutanoic acid, 4-(ethoxycarbonyl)-γ-oxo-, 2-(4-methoxybenzoyl)hydrazide [ACD/Index Name]
Ethyl 1-{4-[2-(4-methoxybenzoyl)hydrazino]-4-oxobutanoyl}-4-piperidinecarboxylate [ACD/IUPAC Name]
Ethyl 1-{4-[2-(4-methoxybenzoyl)hydrazino]-4-oxobutanoyl}piperidine-4-carboxylate
Ethyl-1-{4-[2-(4-methoxybenzoyl)hydrazino]-4-oxobutanoyl}-4-piperidincarboxylat [German] [ACD/IUPAC Name]
1-{4-[N'-(4-Methoxy-benzoyl)-hydrazino]-4-oxo-butyryl}-piperidine-4-carboxylic acid ethyl ester
757946-53-5 [RN]
ethyl 1-(4-(2-(4-methoxybenzoyl)hydrazinyl)-4-oxobutanoyl)piperidine-4-carboxylate
ethyl 1-(4-{2-[(4-methoxyphenyl)carbonyl]hydrazinyl}-4-oxobutanoyl)piperidine-4-carboxylate
ethyl 1-[4-[2-(4-methoxybenzoyl)hydrazinyl]-4-oxobutanoyl]piperidine-4-carboxylate

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

ZINC04696091 [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: 671.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 98.7±3.0 kJ/mol
    Flash Point: 360.0±31.5 °C
    Index of Refraction: 1.543
    Molar Refractivity: 104.2±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 1.44
    ACD/LogD (pH 5.5): 0.75
    ACD/BCF (pH 5.5): 2.18
    ACD/KOC (pH 5.5): 60.80
    ACD/LogD (pH 7.4): 0.75
    ACD/BCF (pH 7.4): 2.18
    ACD/KOC (pH 7.4): 60.76
    Polar Surface Area: 114 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 49.2±3.0 dyne/cm
    Molar Volume: 330.6±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) =  0.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  639.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-014  (Modified Grain method)
    Subcooled liquid VP: 6.79E-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):  491.5
       log Kow used: 0.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1427e+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 :   8.91E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.194E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.89  (KowWin est)
  Log Kaw used:  -18.439  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.329
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0708
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3310  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7743  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0718
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2854
 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):  9.05E-010 Pa (6.79E-012 mm Hg)
  Log Koa (Koawin est  ): 19.329
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.31E+003 
       Octanol/air (Koa) model:  5.24E+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 =  66.7143 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.924 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    :  1029
      Log Koc:  3.012 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.747E-003  L/mol-sec
  Kb Half-Life at pH 8:      12.575  years  
  Kb Half-Life at pH 7:     125.745  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.89 (estimated)

 Volatilization from Water:
    Henry LC:  8.91E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.323E+017  hours   (5.513E+015 days)
    Half-Life from Model Lake : 1.443E+018  hours   (6.014E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       3.03e-008       3.85         1000       
   Water     41.8            900          1000       
   Soil      58.1            1.8e+003     1000       
   Sediment  0.0864          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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