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ChemSpider 2D Image | Ethyl 1-{4-oxo-4-[2-(2-pyridinylcarbonyl)hydrazino]butanoyl}-4-piperidinecarboxylate | C18H24N4O5

Ethyl 1-{4-oxo-4-[2-(2-pyridinylcarbonyl)hydrazino]butanoyl}-4-piperidinecarboxylate

  • Molecular FormulaC18H24N4O5
  • Average mass376.407 Da
  • Monoisotopic mass376.174683 Da
  • ChemSpider ID4176034

More details:






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

1-{4-Oxo-4-[2-(2-pyridinylcarbonyl)hydrazino]butanoyl}-4-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
2-Pyridinecarboxylic acid, 2-[4-[4-(ethoxycarbonyl)-1-piperidinyl]-1,4-dioxobutyl]hydrazide [ACD/Index Name]
Ethyl 1-{4-oxo-4-[2-(2-pyridinylcarbonyl)hydrazino]butanoyl}-4-piperidinecarboxylate [ACD/IUPAC Name]
Ethyl 1-{4-oxo-4-[2-(pyridin-2-ylcarbonyl)hydrazino]butanoyl}piperidine-4-carboxylate
Ethyl-1-{4-oxo-4-[2-(2-pyridinylcarbonyl)hydrazino]butanoyl}-4-piperidincarboxylat [German] [ACD/IUPAC Name]
1-{4-Oxo-4-[N'-(pyridine-2-carbonyl)-hydrazino]-butyryl}-piperidine-4-carboxylic acid ethyl ester
ethyl 1-{4-oxo-4-[2-(pyridin-2-ylcarbonyl)hydrazinyl]butanoyl}piperidine-4-carboxylate

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

ZINC04696093 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 657.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.8±3.0 kJ/mol
Flash Point: 351.4±31.5 °C
Index of Refraction: 1.551
Molar Refractivity: 95.6±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 0.22
ACD/LogD (pH 5.5): -0.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.99
ACD/LogD (pH 7.4): -0.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.89
Polar Surface Area: 118 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 53.9±3.0 dyne/cm
Molar Volume: 299.8±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) =  -0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.24E-014  (Modified Grain method)
    Subcooled liquid VP: 2.05E-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):  441.3
       log Kow used: -0.38 (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:
       Esters
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.759E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.38  (KowWin est)
  Log Kaw used:  -20.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.714
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7981
   Biowin2 (Non-Linear Model)     :   0.9425
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2392  (months      )
   Biowin4 (Primary Survey Model) :   3.7203  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0709
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2572
 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):  2.73E-009 Pa (2.05E-011 mm Hg)
  Log Koa (Koawin est  ): 19.714
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1E+003 
       Octanol/air (Koa) model:  1.27E+007 
   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 =  46.6191 E-12 cm3/molecule-sec
      Half-Life =     0.229 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.753 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    :  1445
      Log Koc:  3.160 

 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: -0.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.766E+018  hours   (2.403E+017 days)
    Half-Life from Model Lake :  6.29E+019  hours   (2.621E+018 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       1.86e-010       5.51         1000       
   Water     49.2            1.44e+003    1000       
   Soil      50.7            2.88e+003    1000       
   Sediment  0.096           1.3e+004     0          
     Persistence Time: 1.18e+003 hr




                    

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