ChemSpider 2D Image | N-{(2S)-1-[(4-Cyano-1-methyl-4-piperidinyl)amino]-3-cyclohexyl-1-oxo-2-propanyl}-4-morpholinecarboxamide | C21H35N5O3

N-{(2S)-1-[(4-Cyano-1-methyl-4-piperidinyl)amino]-3-cyclohexyl-1-oxo-2-propanyl}-4-morpholinecarboxamide

  • Molecular FormulaC21H35N5O3
  • Average mass405.534 Da
  • Monoisotopic mass405.273987 Da
  • ChemSpider ID8063229

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

4-Morpholinecarboxamide, N-[(1S)-2-[(4-cyano-1-methyl-4-piperidinyl)amino]-1-(cyclohexylmethyl)-2-oxoethyl]- [ACD/Index Name]
N-[(1S)-2-[(4-cyano-1-methylpiperidin-4-yl)amino]-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide
N-{(2S)-1-[(4-Cyan-1-methyl-4-piperidinyl)amino]-3-cyclohexyl-1-oxo-2-propanyl}-4-morpholincarboxamid [German] [ACD/IUPAC Name]
N-{(2S)-1-[(4-Cyano-1-methyl-4-piperidinyl)amino]-3-cyclohexyl-1-oxo-2-propanyl}-4-morpholinecarboxamide [ACD/IUPAC Name]
N-{(2S)-1-[(4-Cyano-1-méthyl-4-pipéridinyl)amino]-3-cyclohexyl-1-oxo-2-propanyl}-4-morpholinecarboxamide [French] [ACD/IUPAC Name]
(2S)-N-(4-cyano-1-methylpiperidin-4-yl)-3-cyclohexyl-2-(morpholine-4-carbonylamino)propanamide
(2S)-N-(4-cyano-1-methylpiperidin-4-yl)-3-cyclohexyl-2-[(morpholine-4-carbonyl)amino]propanamide
(2S)-N-(4-cyano-1-methylpiperidin-4-yl)-3-cyclohexyl-2-{[(morpholin-4-yl)carbonyl]amino}propanamide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 693.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.7±3.0 kJ/mol
Flash Point: 373.5±31.5 °C
Index of Refraction: 1.561
Molar Refractivity: 110.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.38
ACD/LogD (pH 5.5): 0.64
ACD/BCF (pH 5.5): 1.08
ACD/KOC (pH 5.5): 19.90
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 8.58
ACD/KOC (pH 7.4): 157.77
Polar Surface Area: 98 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 54.4±5.0 dyne/cm
Molar Volume: 340.3±5.0 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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.82E-014  (Modified Grain method)
    Subcooled liquid VP: 2.66E-011 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):  50.89
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.103E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -20.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.039
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3351
   Biowin2 (Non-Linear Model)     :   0.0579
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6908  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9517  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0438
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1383
 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):  3.55E-009 Pa (2.66E-011 mm Hg)
  Log Koa (Koawin est  ): 22.039
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  846 
       Octanol/air (Koa) model:  2.69E+009 
   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 = 156.7737 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.819 Hrs
   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    :  3046
      Log Koc:  3.484 

 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 = 0.634 (BCF = 4.31)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.825E+018  hours   (4.094E+017 days)
    Half-Life from Model Lake : 1.072E+020  hours   (4.466E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       4.23e-011       1.64         1000       
   Water     31              4.32e+003    1000       
   Soil      68.9            8.64e+003    1000       
   Sediment  0.0954          3.89e+004    0          
     Persistence Time: 2.41e+003 hr

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