ChemSpider 2D Image | 5-[4-(Benzyloxy)phenyl]-2,4,5-trideoxy-4-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-L-threo-pentonic acid | C23H29NO6

5-[4-(Benzyloxy)phenyl]-2,4,5-trideoxy-4-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-L-threo-pentonic acid

  • Molecular FormulaC23H29NO6
  • Average mass415.479 Da
  • Monoisotopic mass415.199493 Da
  • ChemSpider ID2036710
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

204195-38-0 [RN]
5-[4-(Benzyloxy)phenyl]-2,4,5-trideoxy-4-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-L-threo-pentonic acid [ACD/IUPAC Name]
5-[4-(Benzyloxy)phenyl]-2,4,5-tridesoxy-4-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-L-threo-pentonsäure [German] [ACD/IUPAC Name]
Acide 5-[4-(benzyloxy)phényl]-2,4,5-tridésoxy-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-[4-(phenylmethoxy)phenyl]- [ACD/Index Name]
(3S,4S)-5-[4-(benzyloxy)phenyl]-4-[(tert-butoxycarbonyl)amino]-3-hydroxypentanoic acid
(3S,4S)-5-[4-(benzyloxy)phenyl]-4-{[(tert-butoxy)carbonyl]amino}-3-hydroxypentanoic acid
[204195-38-0] [RN]
5-[4-(Benzyloxy)phenyl]-4-[(tert-butoxycarbonyl)amino]-2,4,5-trideoxy-L-threo-pentonic acid
boc-(3s,4s)-4-amino-3-hydroxy-5-(4'-benzoxyphenyl)pentanoic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 636.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.9±3.0 kJ/mol
Flash Point: 338.8±31.5 °C
Index of Refraction: 1.567
Molar Refractivity: 112.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 13.11
ACD/KOC (pH 5.5): 85.38
ACD/LogD (pH 7.4): 0.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.53
Polar Surface Area: 105 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 344.2±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.09E-014  (Modified Grain method)
    Subcooled liquid VP: 8.78E-012 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):  2.682
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.042 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.99E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.038E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -17.690  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.620
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9914
   Biowin2 (Non-Linear Model)     :   0.9416
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4358  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8170  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0504
   Biowin6 (MITI Non-Linear Model):   0.0168
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3148
 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):  1.17E-009 Pa (8.78E-012 mm Hg)
  Log Koa (Koawin est  ): 21.620
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.56E+003 
       Octanol/air (Koa) model:  1.02E+009 
   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 =  74.8987 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.714 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    :  1171
      Log Koc:  3.069 

 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: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  4.99E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.392E+016  hours   (9.965E+014 days)
    Half-Life from Model Lake : 2.609E+017  hours   (1.087E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       5.64e-008       3.43         1000       
   Water     11              900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  2.21            8.1e+003     0          
     Persistence Time: 1.88e+003 hr




                    

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