ChemSpider 2D Image | Fmoc-beta-Homothr(tBu)-OH | C24H29NO5

Fmoc-β-Homothr(tBu)-OH

  • Molecular FormulaC24H29NO5
  • Average mass411.491 Da
  • Monoisotopic mass411.204559 Da
  • ChemSpider ID2042275

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3R,4R)-4-tert-Butoxy-3-(Fmoc-amino)pentanoic acid
2,3,5-Trideoxy-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-O-(2-methyl-2-propanyl)-D-threo-pentonic acid [ACD/IUPAC Name]
2,3,5-Tridesoxy-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-O-(2-methyl-2-propanyl)-D-threo-pentonsäure [German] [ACD/IUPAC Name]
353245-99-5 [RN]
Acide 2,3,5-tridésoxy-3-{[(9H-fluorén-9-ylméthoxy)carbonyl]amino}-4-O-(2-méthyl-2-propanyl)-D-thréo-pentonique [French] [ACD/IUPAC Name]
D-threo-Pentonic acid, 2,3,5-trideoxy-4-O-(1,1-dimethylethyl)-3-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]- [ACD/Index Name]
FMOC-L-β-HOMOTHREONINE(OTBU)
Fmoc-O-tert-butyl-L-β-homothreonine
Fmoc-β-Homothr(tBu)-OH
MFCD01863057 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8797671 [DBID]
47911_FLUKA [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 602.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 94.2±3.0 kJ/mol
    Flash Point: 318.1±31.5 °C
    Index of Refraction: 1.564
    Molar Refractivity: 113.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.30
    ACD/LogD (pH 5.5): 3.70
    ACD/BCF (pH 5.5): 172.52
    ACD/KOC (pH 5.5): 543.53
    ACD/LogD (pH 7.4): 1.95
    ACD/BCF (pH 7.4): 3.08
    ACD/KOC (pH 7.4): 9.69
    Polar Surface Area: 85 Å2
    Polarizability: 44.9±0.5 10-24cm3
    Surface Tension: 47.1±3.0 dyne/cm
    Molar Volume: 348.6±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) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.51E-011  (Modified Grain method)
    Subcooled liquid VP: 5.03E-009 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):  0.07925
       log Kow used: 4.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0116 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.398E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -14.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.742
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2273
   Biowin2 (Non-Linear Model)     :   0.0031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3121  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6015  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2502
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0114
 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):  6.71E-007 Pa (5.03E-009 mm Hg)
  Log Koa (Koawin est  ): 18.742
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.47 
       Octanol/air (Koa) model:  1.36E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.4394 E-12 cm3/molecule-sec
      Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.235 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9650
      Log Koc:  3.985 

 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: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.501E+012  hours   (3.959E+011 days)
    Half-Life from Model Lake : 1.037E+014  hours   (4.319E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              53.37  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.87  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       2.28e-007       4.47         1000       
   Water     10.1            900          1000       
   Soil      83.1            1.8e+003     1000       
   Sediment  6.78            8.1e+003     0          
     Persistence Time: 1.97e+003 hr

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