ChemSpider 2D Image | (2S)-N-[(2S)-1-Amino-3-cyclohexyl-1-oxo-2-propanyl]-1-(methoxyacetyl)-4-(3-pyridinylcarbonyl)-2-piperazinecarboxamide | C23H33N5O5

(2S)-N-[(2S)-1-Amino-3-cyclohexyl-1-oxo-2-propanyl]-1-(methoxyacetyl)-4-(3-pyridinylcarbonyl)-2-piperazinecarboxamide

  • Molecular FormulaC23H33N5O5
  • Average mass459.539 Da
  • Monoisotopic mass459.248169 Da
  • ChemSpider ID10061915

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S)-N-[(2S)-1-Amino-3-cyclohexyl-1-oxo-2-propanyl]-1-(2-méthoxyacétyl)-4-(3-pyridinylcarbonyl)-2-pipérazinecarboxamide [French] [ACD/IUPAC Name]
(2S)-N-[(2S)-1-Amino-3-cyclohexyl-1-oxo-2-propanyl]-1-(methoxyacetyl)-4-(3-pyridinylcarbonyl)-2-piperazincarboxamid [German] [ACD/IUPAC Name]
(2S)-N-[(2S)-1-Amino-3-cyclohexyl-1-oxo-2-propanyl]-1-(methoxyacetyl)-4-(3-pyridinylcarbonyl)-2-piperazinecarboxamide [ACD/IUPAC Name]
2-Piperazinecarboxamide, N-[(1S)-2-amino-1-(cyclohexylmethyl)-2-oxoethyl]-1-(2-methoxyacetyl)-4-(3-pyridinylcarbonyl)-, (2S)- [ACD/Index Name]

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

ZINC04277857 [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: 774.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 112.8±3.0 kJ/mol
Flash Point: 422.5±32.9 °C
Index of Refraction: 1.564
Molar Refractivity: 120.2±0.3 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 0.17
ACD/LogD (pH 5.5): 0.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 27.48
ACD/LogD (pH 7.4): 0.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 28.73
Polar Surface Area: 135 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 55.1±3.0 dyne/cm
Molar Volume: 369.7±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) =  -1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  721.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  316.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33E-017  (Modified Grain method)
    Subcooled liquid VP: 4.39E-014 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):  987.6
       log Kow used: -1.40 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.08E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.427E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.40  (KowWin est)
  Log Kaw used:  -23.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8674
   Biowin2 (Non-Linear Model)     :   0.8985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7439  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.9780  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0836
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5080
 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):  5.85E-012 Pa (4.39E-014 mm Hg)
  Log Koa (Koawin est  ): 22.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.13E+005 
       Octanol/air (Koa) model:  4.71E+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 =  97.1258 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.322 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    :  2.347E+004
      Log Koc:  4.371 

 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: -1.40 (estimated)

 Volatilization from Water:
    Henry LC:  5.08E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.471E+022  hours   (1.029E+021 days)
    Half-Life from Model Lake : 2.695E+023  hours   (1.123E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.34e-011       2.64         1000       
   Water     53.9            4.32e+003    1000       
   Soil      46              8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.51e+003 hr

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