ChemSpider 2D Image | Ethyl 1-(3,4-dioxo-2-{[3-(1-piperidinyl)propyl]amino}-1-cyclobuten-1-yl)-4-piperidinecarboxylate | C20H31N3O4

Ethyl 1-(3,4-dioxo-2-{[3-(1-piperidinyl)propyl]amino}-1-cyclobuten-1-yl)-4-piperidinecarboxylate

  • Molecular FormulaC20H31N3O4
  • Average mass377.478 Da
  • Monoisotopic mass377.231445 Da
  • ChemSpider ID17322940

More details:






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

1-(3,4-Dioxo-2-{[3-(1-pipéridinyl)propyl]amino}-1-cyclobutén-1-yl)-4-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
4-Piperidinecarboxylic acid, 1-[3,4-dioxo-2-[[3-(1-piperidinyl)propyl]amino]-1-cyclobuten-1-yl]-, ethyl ester [ACD/Index Name]
Ethyl 1-(3,4-dioxo-2-{[3-(1-piperidinyl)propyl]amino}-1-cyclobuten-1-yl)-4-piperidinecarboxylate [ACD/IUPAC Name]
Ethyl-1-(3,4-dioxo-2-{[3-(1-piperidinyl)propyl]amino}-1-cyclobuten-1-yl)-4-piperidincarboxylat [German] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 500.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.9±3.0 kJ/mol
Flash Point: 256.5±32.9 °C
Index of Refraction: 1.564
Molar Refractivity: 101.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.39
ACD/LogD (pH 5.5): -1.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.48
Polar Surface Area: 79 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 52.0±5.0 dyne/cm
Molar Volume: 311.9±5.0 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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.1E-010  (Modified Grain method)
    Subcooled liquid VP: 3.78E-008 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):  689
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.776e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.956E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -15.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.392
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4853
   Biowin2 (Non-Linear Model)     :   0.1669
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0200  (months      )
   Biowin4 (Primary Survey Model) :   2.9994  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1845
   Biowin6 (MITI Non-Linear Model):   0.0155
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9808
 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):  5.04E-006 Pa (3.78E-008 mm Hg)
  Log Koa (Koawin est  ): 17.392
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.595 
       Octanol/air (Koa) model:  6.05E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.956 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 275.0050 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.004 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  782.5
      Log Koc:  2.893 

 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 = 0.918 (BCF = 8.281)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   9.1E+013  hours   (3.792E+012 days)
    Half-Life from Model Lake : 9.928E+014  hours   (4.137E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       2.86e-009       0.928        1000       
   Water     21.1            1.44e+003    1000       
   Soil      78.8            2.88e+003    1000       
   Sediment  0.0945          1.3e+004     0          
     Persistence Time: 1.99e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement