ChemSpider 2D Image | fmoc-d-Threoninol | C19H21NO4

fmoc-d-Threoninol

  • Molecular FormulaC19H21NO4
  • Average mass327.374 Da
  • Monoisotopic mass327.147064 Da
  • ChemSpider ID5383278
  • defined stereocentres - 2 of 2 defined stereocentres


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

[(2S,3S)-1,3-Dihydroxy-2-butanyl]carbamate de 9H-fluorén-9-ylméthyle [French] [ACD/IUPAC Name]
252049-02-8 [RN]
252049-03-9 [RN]
9H-Fluoren-9-ylmethyl [(2S,3S)-1,3-dihydroxy-2-butanyl]carbamate [ACD/IUPAC Name]
9H-Fluoren-9-ylmethyl [(2S,3S)-1,3-dihydroxybutan-2-yl]carbamate
9H-Fluoren-9-ylmethyl-[(2S,3S)-1,3-dihydroxy-2-butanyl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, [(1S,2S)-2-hydroxy-1-(hydroxymethyl)propyl]-, 9H-fluoren-9-ylmethyl ester
Carbamic acid, N-[(1S,2S)-2-hydroxy-1-(hydroxymethyl)propyl]-, 9H-fluoren-9-ylmethyl ester [ACD/Index Name]
fmoc-d-Threoninol
(9H-fluoren-9-yl)methyl N-[(2S,3S)-1,3-dihydroxybutan-2-yl]carbamate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02562469 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 586.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 92.1±3.0 kJ/mol
    Flash Point: 308.5±28.7 °C
    Index of Refraction: 1.609
    Molar Refractivity: 90.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.09
    ACD/LogD (pH 5.5): 2.82
    ACD/BCF (pH 5.5): 82.33
    ACD/KOC (pH 5.5): 817.99
    ACD/LogD (pH 7.4): 2.82
    ACD/BCF (pH 7.4): 82.30
    ACD/KOC (pH 7.4): 817.78
    Polar Surface Area: 79 Å2
    Polarizability: 35.7±0.5 10-24cm3
    Surface Tension: 55.9±3.0 dyne/cm
    Molar Volume: 260.0±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) =  2.78
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  482.83  (Adapted Stein & Brown method)
        Melting Pt (deg C):  198.66  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.1E-012  (Modified Grain method)
        Subcooled liquid VP: 2.1E-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):  2.778
           log Kow used: 2.78 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  156.31 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   8.20E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.807E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.78  (KowWin est)
      Log Kaw used:  -13.475  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.255
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0434
       Biowin2 (Non-Linear Model)     :   0.8986
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6741  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7594  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0709
       Biowin6 (MITI Non-Linear Model):   0.0694
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.1025
     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):  2.8E-008 Pa (2.1E-010 mm Hg)
      Log Koa (Koawin est  ): 16.255
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  107 
           Octanol/air (Koa) model:  4.42E+003 
       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 =  52.7265 E-12 cm3/molecule-sec
          Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.434 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    :  408.1
          Log Koc:  2.611 
    
     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 = 0.791 (BCF = 6.173)
           log Kow used: 2.78 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.2E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.292E+012  hours   (5.383E+010 days)
        Half-Life from Model Lake : 1.409E+013  hours   (5.872E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:               4.20  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     4.09  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       3.59e-005       4.87         1000       
       Water     13.9            900          1000       
       Soil      85.9            1.8e+003     1000       
       Sediment  0.197           8.1e+003     0          
         Persistence Time: 1.73e+003 hr
    
    
    
    
                        

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