ChemSpider 2D Image | 2,4,5-Trideoxy-5-(1H-indol-3-yl)-4-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-L-threo-pentonic acid | C18H24N2O5

2,4,5-Trideoxy-5-(1H-indol-3-yl)-4-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-L-threo-pentonic acid

  • Molecular FormulaC18H24N2O5
  • Average mass348.394 Da
  • Monoisotopic mass348.168518 Da
  • ChemSpider ID2036711
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

109579-23-9 [RN]
2,4,5-Trideoxy-5-(1H-indol-3-yl)-4-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-L-threo-pentonic acid [ACD/IUPAC Name]
2,4,5-Tridesoxy-5-(1H-indol-3-yl)-4-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-L-threo-pentonsäure [German] [ACD/IUPAC Name]
Acide 2,4,5-tridésoxy-5-(1H-indol-3-yl)-4-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)-L-thréo-pentonique [French] [ACD/IUPAC Name]
L-threo-Pentonic acid, 2,4,5-trideoxy-4-[[(1,1-dimethylethoxy)carbonyl]amino]-5-(1H-indol-3-yl)- [ACD/Index Name]
(3S,4S)-4-[(TERT-BUTOXYCARBONYL)AMINO]-3-HYDROXY-5-(1H-INDOL-3-YL)PENTANOIC ACID
[109579-23-9] [RN]
Boc-(3S,4S)-4-amino-3-hydroxy-5-(1H-indol-3-yl)-pentanoic acid
Boc-(3S,4S)-4-amino-3-hydroxy-5-(3-indolyl)pentanoic acid
BOC-(3S,4S)-4-AMINO-3-HYDROXY-5-(3-INDOLYL)-PENTANOIC ACID
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 631.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 98.1±3.0 kJ/mol
    Flash Point: 335.5±31.5 °C
    Index of Refraction: 1.604
    Molar Refractivity: 93.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.15
    ACD/LogD (pH 5.5): 0.73
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 13.49
    ACD/LogD (pH 7.4): -1.02
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 112 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 56.8±3.0 dyne/cm
    Molar Volume: 272.0±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) =  2.20
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  518.14  (Adapted Stein & Brown method)
        Melting Pt (deg C):  221.07  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.16E-013  (Modified Grain method)
        Subcooled liquid VP: 5.19E-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):  206.6
           log Kow used: 2.20 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  3669.1 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.72E-021  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.231E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.20  (KowWin est)
      Log Kaw used:  -19.153  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  21.353
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7634
       Biowin2 (Non-Linear Model)     :   0.4220
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6201  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.8318  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0232
       Biowin6 (MITI Non-Linear Model):   0.0216
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.3220
     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):  6.92E-009 Pa (5.19E-011 mm Hg)
      Log Koa (Koawin est  ): 21.353
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  434 
           Octanol/air (Koa) model:  5.53E+008 
       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 = 238.1576 E-12 cm3/molecule-sec
          Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.539 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    :  251.3
          Log Koc:  2.400 
    
     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: 2.20 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.72E-021 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.354E+017  hours   (2.647E+016 days)
        Half-Life from Model Lake : 6.931E+018  hours   (2.888E+017 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.48  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.38  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       3.84e-010       1.08         1000       
       Water     19.7            900          1000       
       Soil      80.2            1.8e+003     1000       
       Sediment  0.0988          8.1e+003     0          
         Persistence Time: 1.52e+003 hr
    
    
    
    
                        

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