ChemSpider 2D Image | Ethyl 1-(4-nitrophenyl)-4-piperidinecarboxylate | C14H18N2O4

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

  • Molecular FormulaC14H18N2O4
  • Average mass278.304 Da
  • Monoisotopic mass278.126648 Da
  • ChemSpider ID2075699

More details:

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

1-(4-Nitrophényl)-4-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
1-(4-Nitro-phenyl)-piperidine-4-carboxylic acid ethyl ester
216985-30-7 [RN]
4-Piperidinecarboxylic acid, 1-(4-nitrophenyl)-, ethyl ester [ACD/Index Name]
Ethyl 1-(4-nitrophenyl)-4-piperidinecarboxylate [ACD/IUPAC Name]
ethyl 1-(4-nitrophenyl)piperidine-4-carboxylate
Ethyl-1-(4-nitrophenyl)-4-piperidincarboxylat [German] [ACD/IUPAC Name]
[216985-30-7] [RN]
1-(4-Nitrophenyl)piperidine-4-carboxylic acid ethyl ester
ethyl 1-(4-Nitrophenyl)-4-piperidine carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01053750 [DBID]
Maybridge1_000589 [DBID]
ZINC04299722 [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: 427.0±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.2±3.0 kJ/mol
    Flash Point: 212.0±27.3 °C
    Index of Refraction: 1.556
    Molar Refractivity: 73.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.19
    ACD/LogD (pH 5.5): 3.11
    ACD/BCF (pH 5.5): 135.97
    ACD/KOC (pH 5.5): 1171.46
    ACD/LogD (pH 7.4): 3.11
    ACD/BCF (pH 7.4): 135.97
    ACD/KOC (pH 7.4): 1171.49
    Polar Surface Area: 75 Å2
    Polarizability: 29.0±0.5 10-24cm3
    Surface Tension: 48.7±3.0 dyne/cm
    Molar Volume: 227.7±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-006  (Modified Grain method)
    Subcooled liquid VP: 2.55E-005 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):  9.998
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.59 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.080E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -7.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.657
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2789
   Biowin2 (Non-Linear Model)     :   0.1686
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3000  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2788  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1295
   Biowin6 (MITI Non-Linear Model):   0.0104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1569
 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):  0.0034 Pa (2.55E-005 mm Hg)
  Log Koa (Koawin est  ): 10.657
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000882 
       Octanol/air (Koa) model:  0.0111 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0309 
       Mackay model           :  0.0659 
       Octanol/air (Koa) model:  0.471 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.0821 E-12 cm3/molecule-sec
      Half-Life =     0.237 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.847 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0484 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  587.5
      Log Koc:  2.769 

 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 = 1.847 (BCF = 70.26)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.879E+005  hours   (3.7E+004 days)
    Half-Life from Model Lake : 9.687E+006  hours   (4.036E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       0.00824         5.7          1000       
   Water     12.2            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.564           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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