ChemSpider 2D Image | Ethyl 1-(3-amino-4-nitrophenyl)-4-piperidinecarboxylate | C14H19N3O4

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

  • Molecular FormulaC14H19N3O4
  • Average mass293.318 Da
  • Monoisotopic mass293.137543 Da
  • ChemSpider ID2044751

More details:

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

1-(3-Amino-4-nitrophényl)-4-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
439095-45-1 [RN]
4-Piperidinecarboxylic acid, 1-(3-amino-4-nitrophenyl)-, ethyl ester [ACD/Index Name]
Ethyl 1-(3-amino-4-nitrophenyl)-4-piperidinecarboxylate [ACD/IUPAC Name]
ethyl 1-(3-amino-4-nitrophenyl)piperidine-4-carboxylate
Ethyl-1-(3-amino-4-nitrophenyl)-4-piperidincarboxylat [German] [ACD/IUPAC Name]
ethyl1-(3-amino-4-nitrophenyl)-4-piperidinecarboxylate
ethylaminonitrophenylpiperidinecarboxylate
MFCD03425788 [MDL number]

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

ZINC03884032 [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: 493.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.0±3.0 kJ/mol
    Flash Point: 251.9±28.7 °C
    Index of Refraction: 1.588
    Molar Refractivity: 77.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.07
    ACD/LogD (pH 5.5): 3.03
    ACD/BCF (pH 5.5): 117.82
    ACD/KOC (pH 5.5): 1057.29
    ACD/LogD (pH 7.4): 3.03
    ACD/BCF (pH 7.4): 117.83
    ACD/KOC (pH 7.4): 1057.34
    Polar Surface Area: 101 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 56.2±3.0 dyne/cm
    Molar Volume: 229.9±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.3E-008  (Modified Grain method)
    Subcooled liquid VP: 2.35E-006 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):  13.36
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54.764 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.52E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.820E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -9.458  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0380
   Biowin2 (Non-Linear Model)     :   0.0238
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1318  (months      )
   Biowin4 (Primary Survey Model) :   3.1487  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0810
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3393
 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):  0.000313 Pa (2.35E-006 mm Hg)
  Log Koa (Koawin est  ): 12.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00957 
       Octanol/air (Koa) model:  2.33 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.257 
       Mackay model           :  0.434 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 226.7657 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.566 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.345 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  971.4
      Log Koc:  2.987 

 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 = 2.007 (BCF = 101.6)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  8.52E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.177E+008  hours   (4.904E+006 days)
    Half-Life from Model Lake : 1.284E+009  hours   (5.35E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              13.49  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       5.96e-005       1.13         1000       
   Water     9.17            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.83            1.3e+004     0          
     Persistence Time: 2.83e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement