ChemSpider 2D Image | Fmoc-(S,S)-[Pro-Leu]-spirolactame | C28H32N2O5

Fmoc-(S,S)-[Pro-Leu]-spirolactame

  • Molecular FormulaC28H32N2O5
  • Average mass476.564 Da
  • Monoisotopic mass476.231110 Da
  • ChemSpider ID2036965

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S)-2-{(5S)-1-[(9H-Fluoren-9-ylmethoxy)carbonyl]-6-oxo-1,7-diazaspiro[4.4]non-7-yl}-4-methylpentanoic acid [ACD/IUPAC Name]
(2S)-2-{(5S)-1-[(9H-Fluoren-9-ylmethoxy)carbonyl]-6-oxo-1,7-diazaspiro[4.4]non-7-yl}-4-methylpentansäure [German] [ACD/IUPAC Name]
1,7-Diazaspiro[4.4]nonane-7-acetic acid, 1-[(9H-fluoren-9-ylmethoxy)carbonyl]-α-(2-methylpropyl)-6-oxo-, (αS,5S)- [ACD/Index Name]
129605-53-4 [RN]
Acide (2S)-2-{(5S)-1-[(9H-fluorén-9-ylméthoxy)carbonyl]-6-oxo-1,7-diazaspiro[4.4]non-7-yl}-4-méthylpentanoïque [French] [ACD/IUPAC Name]
Fmoc-(S,S)-[Pro-Leu]-spirolactame
(2S)-2-((5S)-1-[(9H-Fluoren-9-yl-methoxy)carbonyl]-6-oxo-1,7-diazaspiro[4.4]non-7-yl)-4-methylpentanoic acid
(2S)-2-[(5S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-6-oxo-1,7-diazaspiro[4.4]nonan-7-yl]-4-methylpentanoic acid
(2S)-2-{(5S)-1-[(9H-Fluoren-9-Yl-Methoxy)Carbonyl]-6-Oxo-1,7-Diazaspiro[4.4]Non-7-Yl}-4-Methylpentanoic Acid
[129605-53-4] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00273481 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 690.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 106.3±3.0 kJ/mol
    Flash Point: 371.7±28.7 °C
    Index of Refraction: 1.642
    Molar Refractivity: 130.7±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.47
    ACD/LogD (pH 5.5): 2.22
    ACD/BCF (pH 5.5): 8.93
    ACD/KOC (pH 5.5): 41.77
    ACD/LogD (pH 7.4): 0.77
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.49
    Polar Surface Area: 87 Å2
    Polarizability: 51.8±0.5 10-24cm3
    Surface Tension: 63.6±5.0 dyne/cm
    Molar Volume: 362.0±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) =  4.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.65E-015  (Modified Grain method)
    Subcooled liquid VP: 5.57E-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):  0.004267
       log Kow used: 4.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21521 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.271E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.99  (KowWin est)
  Log Kaw used:  -12.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.933
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7538
   Biowin2 (Non-Linear Model)     :   0.3633
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1227  (months      )
   Biowin4 (Primary Survey Model) :   3.7228  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2208
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7630
 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):  7.43E-010 Pa (5.57E-012 mm Hg)
  Log Koa (Koawin est  ): 17.933
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.04E+003 
       Octanol/air (Koa) model:  2.1E+005 
   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 =  60.0535 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.137 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    :  3.08E+005
      Log Koc:  5.489 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.135E-019  L/mol-sec
  Kb Half-Life at pH 8: 1.029E+017  years  
  Kb Half-Life at pH 7: 1.029E+018  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.581E+011  hours   (1.909E+010 days)
    Half-Life from Model Lake : 4.998E+012  hours   (2.082E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              77.38  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    76.71  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       0.0033          4.27         1000       
   Water     6.3             1.44e+003    1000       
   Soil      74.9            2.88e+003    1000       
   Sediment  18.8            1.3e+004     0          
     Persistence Time: 3.41e+003 hr

    Click to predict properties on the Chemicalize site


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