ChemSpider 2D Image | Fmoc-L-Thr | C19H19NO5

Fmoc-L-Thr

  • Molecular FormulaC19H19NO5
  • Average mass341.358 Da
  • Monoisotopic mass341.126312 Da
  • ChemSpider ID16788478

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

146306-75-4 [RN]
FMOC-ALLO-THR-OH
Fmoc-L-Thr
L-Threonine, N-[(9H-fluoren-9-ylmethoxy)carbonyl]- [ACD/Index Name]
N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-L-threonin [German] [ACD/IUPAC Name]
N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-L-threonine [ACD/IUPAC Name]
N-[(9H-Fluorén-9-ylméthoxy)carbonyl]-L-thréonine [French] [ACD/IUPAC Name]
(2S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-hydroxybutanoic acid
(2S)-2-({[(9H-FLUOREN-9-YL)METHOXY]CARBONYL}AMINO)-3-HYDROXYBUTANOIC ACID
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 596.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.5±3.0 kJ/mol
Flash Point: 314.6±30.1 °C
Index of Refraction: 1.618
Molar Refractivity: 90.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 0.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.66
ACD/LogD (pH 7.4): -0.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 96 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 60.1±3.0 dyne/cm
Molar Volume: 257.1±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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.07E-013  (Modified Grain method)
    Subcooled liquid VP: 9.1E-011 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):  32.24
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  512.91 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.124E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -15.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.889
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9507
   Biowin2 (Non-Linear Model)     :   0.8189
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8478  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9953  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0001
   Biowin6 (MITI Non-Linear Model):   0.0356
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0745
 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):  1.21E-008 Pa (9.1E-011 mm Hg)
  Log Koa (Koawin est  ): 17.889
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  247 
       Octanol/air (Koa) model:  1.9E+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 =  40.4953 E-12 cm3/molecule-sec
      Half-Life =     0.264 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.170 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    :  377.6
      Log Koc:  2.577 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.928E-006  L/mol-sec
  Kb Half-Life at pH 8:    4456.481  years  
  Kb Half-Life at pH 7: 4.456E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.31E+014  hours   (1.796E+013 days)
    Half-Life from Model Lake : 4.702E+015  hours   (1.959E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  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       6.85e-007       6.34         1000       
   Water     23.9            360          1000       
   Soil      76              720          1000       
   Sediment  0.0763          3.24e+003    0          
     Persistence Time: 698 hr

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