ChemSpider 2D Image | N-[1-({(3S)-1,2-Dioxo-1-[(2-oxocyclohexyl)amino]-3-heptanyl}carbamoyl)cyclohexyl]-4-morpholinecarboxamide | C25H40N4O6

N-[1-({(3S)-1,2-Dioxo-1-[(2-oxocyclohexyl)amino]-3-heptanyl}carbamoyl)cyclohexyl]-4-morpholinecarboxamide

  • Molecular FormulaC25H40N4O6
  • Average mass492.608 Da
  • Monoisotopic mass492.294800 Da
  • ChemSpider ID8045992

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

4-Morpholinecarboxamide, N-[1-[[[(1S)-1-[1,2-dioxo-2-[(2-oxocyclohexyl)amino]ethyl]pentyl]amino]carbonyl]cyclohexyl]- [ACD/Index Name]
N-[1-({(3S)-1,2-Dioxo-1-[(2-oxocyclohexyl)amino]-3-heptanyl}carbamoyl)cyclohexyl]-4-morpholincarboxamid [German] [ACD/IUPAC Name]
N-[1-({(3S)-1,2-Dioxo-1-[(2-oxocyclohexyl)amino]-3-heptanyl}carbamoyl)cyclohexyl]-4-morpholinecarboxamide [ACD/IUPAC Name]
N-[1-({(3S)-1,2-Dioxo-1-[(2-oxocyclohexyl)amino]-3-heptanyl}carbamoyl)cyclohexyl]-4-morpholinecarboxamide [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.553
Molar Refractivity: 128.8±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 0.70
ACD/LogD (pH 5.5): 0.75
ACD/BCF (pH 5.5): 2.19
ACD/KOC (pH 5.5): 60.92
ACD/LogD (pH 7.4): 0.75
ACD/BCF (pH 7.4): 2.18
ACD/KOC (pH 7.4): 60.78
Polar Surface Area: 134 Å2
Polarizability: 51.1±0.5 10-24cm3
Surface Tension: 54.1±5.0 dyne/cm
Molar Volume: 402.8±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) =  -0.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  754.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  331.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-018  (Modified Grain method)
    Subcooled liquid VP: 5.54E-015 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):  45.96
       log Kow used: -0.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.1109e+005 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 :   3.65E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.623E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.08  (KowWin est)
  Log Kaw used:  -22.826  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.746
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5173
   Biowin2 (Non-Linear Model)     :   0.0858
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0572  (months      )
   Biowin4 (Primary Survey Model) :   3.6315  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0536
   Biowin6 (MITI Non-Linear Model):   0.0095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2889
 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):  7.39E-013 Pa (5.54E-015 mm Hg)
  Log Koa (Koawin est  ): 22.746
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.06E+006 
       Octanol/air (Koa) model:  1.37E+010 
   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 = 100.1415 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.282 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    :  42.01
      Log Koc:  1.623 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.08 (estimated)

 Volatilization from Water:
    Henry LC:  3.65E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.56E+021  hours   (1.483E+020 days)
    Half-Life from Model Lake : 3.884E+022  hours   (1.618E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.89e-009       2.56         1000       
   Water     48.9            1.44e+003    1000       
   Soil      51              2.88e+003    1000       
   Sediment  0.0958          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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