ChemSpider 2D Image | 1-[5-(4-Morpholinyl)-2-nitrophenyl]-4-piperidinecarboxamide | C16H22N4O4

1-[5-(4-Morpholinyl)-2-nitrophenyl]-4-piperidinecarboxamide

  • Molecular FormulaC16H22N4O4
  • Average mass334.370 Da
  • Monoisotopic mass334.164093 Da
  • ChemSpider ID2227670

More details:






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

1-[5-(4-Morpholinyl)-2-nitrophenyl]-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-[5-(4-Morpholinyl)-2-nitrophenyl]-4-piperidinecarboxamide [ACD/IUPAC Name]
1-[5-(4-Morpholinyl)-2-nitrophényl]-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
4-Piperidinecarboxamide, 1-[5-(4-morpholinyl)-2-nitrophenyl]- [ACD/Index Name]
1-(5-morpholin-4-yl-2-nitrophenyl)piperidine-4-carboxamide
1-(5-Morpholin-4-yl-2-nitro-phenyl)-piperidine-4-carboxylic acid amide
1-[5-(morpholin-4-yl)-2-nitrophenyl]piperidine-4-carboxamide
701926-94-5 [RN]
AC1MG3BX
AGN-PC-0KN0AI
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04703352 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 637.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.1±3.0 kJ/mol
Flash Point: 339.2±31.5 °C
Index of Refraction: 1.602
Molar Refractivity: 87.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.69
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 12.68
ACD/KOC (pH 5.5): 214.41
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 12.69
ACD/KOC (pH 7.4): 214.46
Polar Surface Area: 105 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 58.7±3.0 dyne/cm
Molar Volume: 255.3±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) =  1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-010  (Modified Grain method)
    Subcooled liquid VP: 1.24E-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):  380.7
       log Kow used: 1.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5651.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.213E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.07  (KowWin est)
  Log Kaw used:  -14.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.358
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2644
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7182  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8766  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3169
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5598
 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):  1.65E-006 Pa (1.24E-008 mm Hg)
  Log Koa (Koawin est  ): 15.358
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81 
       Octanol/air (Koa) model:  560 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 309.3491 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.895 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  614.2
      Log Koc:  2.788 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.125 (BCF = 1.335)
       log Kow used: 1.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.497E+012  hours   (3.54E+011 days)
    Half-Life from Model Lake : 9.269E+013  hours   (3.862E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       1.04e-007       0.83         1000       
   Water     46.1            4.32e+003    1000       
   Soil      53.8            8.64e+003    1000       
   Sediment  0.102           3.89e+004    0          
     Persistence Time: 1.73e+003 hr




                    

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