ChemSpider 2D Image | Ethyl 1-(3-carbamoyl-4-nitrophenyl)-4-piperidinecarboxylate | C15H19N3O5

Ethyl 1-(3-carbamoyl-4-nitrophenyl)-4-piperidinecarboxylate

  • Molecular FormulaC15H19N3O5
  • Average mass321.328 Da
  • Monoisotopic mass321.132477 Da
  • ChemSpider ID2044753

More details:

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

1-(3-Carbamoyl-4-nitrophényl)-4-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
439095-47-3 [RN]
4-Piperidinecarboxylic acid, 1-[3-(aminocarbonyl)-4-nitrophenyl]-, ethyl ester [ACD/Index Name]
Ethyl 1-(3-carbamoyl-4-nitrophenyl)-4-piperidinecarboxylate [ACD/IUPAC Name]
ethyl 1-(3-carbamoyl-4-nitrophenyl)piperidine-4-carboxylate
Ethyl-1-(3-carbamoyl-4-nitrophenyl)-4-piperidincarboxylat [German] [ACD/IUPAC Name]
Ethyl 1-[3-(aminocarbonyl)-4-nitrophenyl]-4-piperidinecarboxylate
ethyl1-[3-(aminocarbonyl)-4-nitrophenyl]-4-piperidinecarboxylate
ethylaminocarbonylnitrophenylpiperidinecarboxylate
MFCD03425790 [MDL number]

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

ZINC03884033 [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: 481.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.6±3.0 kJ/mol
    Flash Point: 244.8±28.7 °C
    Index of Refraction: 1.581
    Molar Refractivity: 82.1±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.51
    ACD/LogD (pH 5.5): 1.67
    ACD/BCF (pH 5.5): 10.97
    ACD/KOC (pH 5.5): 193.24
    ACD/LogD (pH 7.4): 1.67
    ACD/BCF (pH 7.4): 10.97
    ACD/KOC (pH 7.4): 193.24
    Polar Surface Area: 118 Å2
    Polarizability: 32.6±0.5 10-24cm3
    Surface Tension: 56.3±3.0 dyne/cm
    Molar Volume: 246.4±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) =  1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.13E-010  (Modified Grain method)
    Subcooled liquid VP: 4.54E-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):  281
       log Kow used: 1.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  295.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.53E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.719E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (KowWin est)
  Log Kaw used:  -13.732  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.052
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4686
   Biowin2 (Non-Linear Model)     :   0.6189
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1507  (months      )
   Biowin4 (Primary Survey Model) :   3.4221  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1199
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6293
 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):  6.05E-006 Pa (4.54E-008 mm Hg)
  Log Koa (Koawin est  ): 15.052
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.496 
       Octanol/air (Koa) model:  277 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.947 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.4861 E-12 cm3/molecule-sec
      Half-Life =     0.293 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.518 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  186.9
      Log Koc:  2.272 

 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 = 0.314 (BCF = 2.062)
       log Kow used: 1.32 (estimated)

 Volatilization from Water:
    Henry LC:  4.53E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.317E+012  hours   (9.654E+010 days)
    Half-Life from Model Lake : 2.527E+013  hours   (1.053E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       1.23e-007       7.04         1000       
   Water     38.3            1.44e+003    1000       
   Soil      61.6            2.88e+003    1000       
   Sediment  0.0901          1.3e+004     0          
     Persistence Time: 1.4e+003 hr

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