ChemSpider 2D Image | FMOC-ASP(OTBU)-OL | C23H27NO5

FMOC-ASP(OTBU)-OL

  • Molecular FormulaC23H27NO5
  • Average mass397.464 Da
  • Monoisotopic mass397.188934 Da
  • ChemSpider ID9254977

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-3-{[(9H-Fluorén-9-ylméthoxy)carbonyl]amino}-4-hydroxybutanoate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
133565-45-4 [RN]
2-Methyl-2-propanyl (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-hydroxybutanoate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-hydroxybutanoat [German] [ACD/IUPAC Name]
Butanoic acid, 3-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-4-hydroxy-, 1,1-dimethylethyl ester, (3S)- [ACD/Index Name]
FMOC-ASP(OTBU)-OL
tert-Butyl (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-hydroxybutanoate
(S)-tert-Butyl 3-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-4-hydroxybutanoate
(S)-tert-Butyl 3-(Fmoc-amino)-4-hydroxybutanoate
(S)-tert-Butyl3-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-4-hydroxybutanoate
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 598.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.6±3.0 kJ/mol
    Flash Point: 315.4±30.1 °C
    Index of Refraction: 1.570
    Molar Refractivity: 108.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.91
    ACD/LogD (pH 5.5): 4.58
    ACD/BCF (pH 5.5): 1781.44
    ACD/KOC (pH 5.5): 7387.52
    ACD/LogD (pH 7.4): 4.58
    ACD/BCF (pH 7.4): 1780.79
    ACD/KOC (pH 7.4): 7384.81
    Polar Surface Area: 85 Å2
    Polarizability: 43.1±0.5 10-24cm3
    Surface Tension: 48.6±3.0 dyne/cm
    Molar Volume: 331.7±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.56E-012  (Modified Grain method)
    Subcooled liquid VP: 2.78E-010 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):  0.1997
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.545 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.41E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.194E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -14.415  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.035
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8415
   Biowin2 (Non-Linear Model)     :   0.9187
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2873  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6043  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2135
   Biowin6 (MITI Non-Linear Model):   0.0988
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3649
 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):  3.71E-008 Pa (2.78E-010 mm Hg)
  Log Koa (Koawin est  ): 18.035
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  80.9 
       Octanol/air (Koa) model:  2.66E+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 =  44.9255 E-12 cm3/molecule-sec
      Half-Life =     0.238 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.857 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    :  9412
      Log Koc:  3.974 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.433E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.414  years  
  Kb Half-Life at pH 7:      34.140  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.437 (BCF = 27.37)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  9.41E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.24E+013  hours   (5.169E+011 days)
    Half-Life from Model Lake : 1.353E+014  hours   (5.638E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       2.87e-006       5.71         1000       
   Water     11.4            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.1             8.1e+003     0          
     Persistence Time: 1.85e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement