ChemSpider 2D Image | 2-Methyl-2-propanyl (4S)-4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-oxopentanoate | C24H27NO5

2-Methyl-2-propanyl (4S)-4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-oxopentanoate

  • Molecular FormulaC24H27NO5
  • Average mass409.475 Da
  • Monoisotopic mass409.188934 Da
  • ChemSpider ID8915591
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(4S)-4-[[9H-fluoren-9-ylmethoxy(oxo)methyl]amino]-5-oxopentanoic acid tert-butyl ester
(4S)-4-{[(9H-Fluorén-9-ylméthoxy)carbonyl]amino}-5-oxopentanoate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl (4S)-4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-oxopentanoate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(4S)-4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-oxopentanoat [German] [ACD/IUPAC Name]
Pentanoic acid, 4-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-5-oxo-, 1,1-dimethylethyl ester, (4S)- [ACD/Index Name]
(S)-tert-butyl 4-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-5-oxopentanoate
206759-97-9 [RN]
9003-70-7 [RN]
Fmoc-Glu(OtBu)-H
Fmoc-Glu(OtBu)-Wang resin
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 582.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.1±3.0 kJ/mol
Flash Point: 306.1±30.1 °C
Index of Refraction: 1.557
Molar Refractivity: 112.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.39
ACD/LogD (pH 5.5): 4.81
ACD/BCF (pH 5.5): 2656.88
ACD/KOC (pH 5.5): 9834.66
ACD/LogD (pH 7.4): 4.81
ACD/BCF (pH 7.4): 2655.06
ACD/KOC (pH 7.4): 9827.94
Polar Surface Area: 82 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 348.0±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.92E-010  (Modified Grain method)
    Subcooled liquid VP: 4.39E-008 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):  0.06723
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.3486 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.73E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.347E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -11.714  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.804
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9617
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1231  (months      )
   Biowin4 (Primary Survey Model) :   3.6542  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4280
   Biowin6 (MITI Non-Linear Model):   0.3063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3751
 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-006 Pa (4.39E-008 mm Hg)
  Log Koa (Koawin est  ): 15.804
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.513 
       Octanol/air (Koa) model:  1.56E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.949 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.4147 E-12 cm3/molecule-sec
      Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.236 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.621E+004
      Log Koc:  4.559 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.391E-002  L/mol-sec
  Kb Half-Life at pH 8:     335.500  days   
  Kb Half-Life at pH 7:       9.185  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.446 (BCF = 279.5)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  4.73E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.505E+010  hours   (1.044E+009 days)
    Half-Life from Model Lake : 2.733E+011  hours   (1.139E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              34.34  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.98  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       5.86e-006       4.47         1000       
   Water     8.37            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  3.13            1.3e+004     0          
     Persistence Time: 2.95e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement