ChemSpider 2D Image | 4-[({[1-(N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-L-valyl)-4-piperidinyl]carbonyl}amino)methyl]cyclohexanecarboxylic acid | C24H41N3O6

4-[({[1-(N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-L-valyl)-4-piperidinyl]carbonyl}amino)methyl]cyclohexanecarboxylic acid

  • Molecular FormulaC24H41N3O6
  • Average mass467.599 Da
  • Monoisotopic mass467.299530 Da
  • ChemSpider ID17465815

  • defined stereocentres - 1 of 3 defined stereocentres

More details:

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

4-[({[1-(N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-L-valyl)-4-piperidinyl]carbonyl}amino)methyl]cyclohexancarbonsäure [German] [ACD/IUPAC Name]
4-[({[1-(N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-L-valyl)-4-piperidinyl]carbonyl}amino)methyl]cyclohexanecarboxylic acid [ACD/IUPAC Name]
Acide 4-[({[1-(N-{[(2-méthyl-2-propanyl)oxy]carbonyl}-L-valyl)-4-pipéridinyl]carbonyl}amino)méthyl]cyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 4-[[[[1-[(2S)-2-[[(1,1-dimethylethoxy)carbonyl]amino]-3-methyl-1-oxobutyl]-4-piperidinyl]carbonyl]amino]methyl]- [ACD/Index Name]
(S)-4-((1-(2-((tert-butoxycarbonyl)amino)-3-methylbutanoyl)piperidine-4-carboxamido)methyl)cyclohexanecarboxylic acid
1217460-37-1 [RN]
4-[({1-[(2S)-2-[(TERT-BUTOXYCARBONYL)AMINO]-3-METHYLBUTANOYL]PIPERIDIN-4-YL}FORMAMIDO)METHYL]CYCLOHEXANE-1-CARBOXYLIC ACID
4-[({1-[(2S)-2-{[(TERT-BUTOXY)CARBONYL]AMINO}-3-METHYLBUTANOYL]PIPERIDIN-4-YL}FORMAMIDO)METHYL]CYCLOHEXANE-1-CARBOXYLIC ACID
4-[[[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
MCULE-5558398281
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 699.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.8 mmHg at 25°C
    Enthalpy of Vaporization: 111.5±6.0 kJ/mol
    Flash Point: 376.7±30.1 °C
    Index of Refraction: 1.512
    Molar Refractivity: 122.7±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.19
    ACD/LogD (pH 5.5): 1.78
    ACD/BCF (pH 5.5): 8.66
    ACD/KOC (pH 5.5): 99.16
    ACD/LogD (pH 7.4): -0.01
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.61
    Polar Surface Area: 125 Å2
    Polarizability: 48.7±0.5 10-24cm3
    Surface Tension: 45.2±3.0 dyne/cm
    Molar Volume: 408.7±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  631.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-014  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  2.997
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5747.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.80E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.983E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -17.556  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.586
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9135
   Biowin2 (Non-Linear Model)     :   0.8430
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1632  (months      )
   Biowin4 (Primary Survey Model) :   4.0097  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0752
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9925
 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):  1.44E-009 Pa (1.08E-011 mm Hg)
  Log Koa (Koawin est  ): 20.586
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E+003 
       Octanol/air (Koa) model:  9.46E+007 
   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 =  82.3009 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.560 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    :  7942
      Log Koc:  3.900 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.061E-006  L/mol-sec
  Kb Half-Life at pH 8: 2.070E+004  years  
  Kb Half-Life at pH 7: 2.070E+005  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  6.8E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.862E+016  hours   (7.758E+014 days)
    Half-Life from Model Lake : 2.031E+017  hours   (8.463E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               5.95  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       5.49e-008       3.12         1000       
   Water     10.6            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.284           1.3e+004     0          
     Persistence Time: 2.69e+003 hr

    Click to predict properties on the Chemicalize site


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