ChemSpider 2D Image | N~4~-[2,5-Diethoxy-4-(4-morpholinyl)phenyl]-N~1~-phenyl-1,4-piperidinedicarboxamide | C27H36N4O5

N4-[2,5-Diethoxy-4-(4-morpholinyl)phenyl]-N1-phenyl-1,4-piperidinedicarboxamide

  • Molecular FormulaC27H36N4O5
  • Average mass496.599 Da
  • Monoisotopic mass496.268585 Da
  • ChemSpider ID3471782

More details:

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

1,4-Piperidinedicarboxamide, N4-[2,5-diethoxy-4-(4-morpholinyl)phenyl]-N1-phenyl- [ACD/Index Name]
N4-[2,5-Diethoxy-4-(4-morpholinyl)phenyl]-N1-phenyl-1,4-piperidindicarboxamid [German] [ACD/IUPAC Name]
N4-[2,5-Diethoxy-4-(4-morpholinyl)phenyl]-N1-phenyl-1,4-piperidinedicarboxamide [ACD/IUPAC Name]
N4-[2,5-Diéthoxy-4-(4-morpholinyl)phényl]-N1-phényl-1,4-pipéridinedicarboxamide [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 763.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 111.2±3.0 kJ/mol
Flash Point: 415.4±32.9 °C
Index of Refraction: 1.611
Molar Refractivity: 138.6±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.62
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 16.47
ACD/KOC (pH 5.5): 139.63
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 130.88
ACD/KOC (pH 7.4): 1109.49
Polar Surface Area: 92 Å2
Polarizability: 54.9±0.5 10-24cm3
Surface Tension: 56.2±3.0 dyne/cm
Molar Volume: 399.0±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):  701.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  306.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-016  (Modified Grain method)
    Subcooled liquid VP: 1.56E-013 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):  1.123
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.035214 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.64E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.401E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -20.637  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.947
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5606
   Biowin2 (Non-Linear Model)     :   0.3299
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6898  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1981  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0041
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1855
 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):  2.08E-011 Pa (1.56E-013 mm Hg)
  Log Koa (Koawin est  ): 23.947
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.44E+005 
       Octanol/air (Koa) model:  2.17E+011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 308.7482 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.943 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.602E+004
      Log Koc:  4.415 

 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 = 1.848 (BCF = 70.53)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  5.64E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.313E+019  hours   (9.639E+017 days)
    Half-Life from Model Lake : 2.524E+020  hours   (1.052E+019 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       1.43e-009       0.831        1000       
   Water     5.35            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  0.343           3.89e+004    0          
     Persistence Time: 7.25e+003 hr

Click to predict properties on the Chemicalize site


Advertisement