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, version: 14.00

    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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