ChemSpider 2D Image | 1-{[1-(1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-L-prolyl)-4-phenyl-4-piperidinyl]carbonyl}-L-proline | C27H37N3O6

1-{[1-(1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-L-prolyl)-4-phenyl-4-piperidinyl]carbonyl}-L-proline

  • Molecular FormulaC27H37N3O6
  • Average mass499.599 Da
  • Monoisotopic mass499.268250 Da
  • ChemSpider ID17469137

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1-{[1-(1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-L-prolyl)-4-phenyl-4-piperidinyl]carbonyl}-L-prolin [German] [ACD/IUPAC Name]
1-{[1-(1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-L-prolyl)-4-phenyl-4-piperidinyl]carbonyl}-L-proline [ACD/IUPAC Name]
1-{[1-(1-{[(2-Méthyl-2-propanyl)oxy]carbonyl}-L-prolyl)-4-phényl-4-pipéridinyl]carbonyl}-L-proline [French] [ACD/IUPAC Name]
L-Proline, 1-[[1-[[(2S)-1-[(1,1-dimethylethoxy)carbonyl]-2-pyrrolidinyl]carbonyl]-4-phenyl-4-piperidinyl]carbonyl]- [ACD/Index Name]
(2S)-1-[1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-phenylpiperidine-4-carbonyl]pyrrolidine-2-carboxylic acid
(2S)-1-{1-[(2S)-1-(TERT-BUTOXYCARBONYL)PYRROLIDINE-2-CARBONYL]-4-PHENYLPIPERIDINE-4-CARBONYL}PYRROLIDINE-2-CARBOXYLIC ACID
(2S)-1-{1-[(2S)-1-[(TERT-BUTOXY)CARBONYL]PYRROLIDINE-2-CARBONYL]-4-PHENYLPIPERIDINE-4-CARBONYL}PYRROLIDINE-2-CARBOXYLIC ACID
(S)-1-(1-((S)-1-(tert-butoxycarbonyl)pyrrolidine-2-carbonyl)-4-phenylpiperidine-4-carbonyl)pyrrolidine-2-carboxylic acid
956818-97-6 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 714.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 109.6±3.0 kJ/mol
    Flash Point: 385.7±32.9 °C
    Index of Refraction: 1.580
    Molar Refractivity: 131.1±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.94
    ACD/LogD (pH 5.5): 0.41
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.75
    ACD/LogD (pH 7.4): -1.10
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 107 Å2
    Polarizability: 52.0±0.5 10-24cm3
    Surface Tension: 57.1±3.0 dyne/cm
    Molar Volume: 393.7±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.93E-015  (Modified Grain method)
    Subcooled liquid VP: 4.65E-012 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):  1.06
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  565.31 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.64E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.298E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -17.637  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.957
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8425
   Biowin2 (Non-Linear Model)     :   0.7862
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9023  (months      )
   Biowin4 (Primary Survey Model) :   3.8150  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0165
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4003
 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):  6.2E-010 Pa (4.65E-012 mm Hg)
  Log Koa (Koawin est  ): 20.957
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.84E+003 
       Octanol/air (Koa) model:  2.22E+008 
   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 =  83.7944 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.532 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    :  3.435E+004
      Log Koc:  4.536 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.399E-018  L/mol-sec
  Kb Half-Life at pH 8: 1.570E+016  years  
  Kb Half-Life at pH 7: 1.570E+017  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  5.64E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.32E+016  hours   (9.668E+014 days)
    Half-Life from Model Lake : 2.531E+017  hours   (1.055E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       1.06e-007       3.06         1000       
   Water     9.59            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.525           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

    Click to predict properties on the Chemicalize site


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