ChemSpider 2D Image | (4S)-4-Amino-5-{[(2S,3R,4R,5S)-6-{[(1S)-2-carboxy-1-phenylethyl]amino}-1,3,4,5-tetrahydroxy-6-oxo-2-hexanyl]amino}-5-oxopentanoic acid | C20H29N3O10

(4S)-4-Amino-5-{[(2S,3R,4R,5S)-6-{[(1S)-2-carboxy-1-phenylethyl]amino}-1,3,4,5-tetrahydroxy-6-oxo-2-hexanyl]amino}-5-oxopentanoic acid

  • Molecular FormulaC20H29N3O10
  • Average mass471.458 Da
  • Monoisotopic mass471.185303 Da
  • ChemSpider ID9060465
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(4S)-4-Amino-5-{[(2S,3R,4R,5S)-6-{[(1S)-2-carboxy-1-phenylethyl]amino}-1,3,4,5-tetrahydroxy-6-oxo-2-hexanyl]amino}-5-oxopentanoic acid [ACD/IUPAC Name]
(4S)-4-Amino-5-{[(2S,3R,4R,5S)-6-{[(1S)-2-carboxy-1-phenylethyl]amino}-1,3,4,5-tetrahydroxy-6-oxo-2-hexanyl]amino}-5-oxopentansäure [German] [ACD/IUPAC Name]
Acide (4S)-4-amino-5-{[(2S,3R,4R,5S)-6-{[(1S)-2-carboxy-1-phényléthyl]amino}-1,3,4,5-tétrahydroxy-6-oxo-2-hexanyl]amino}-5-oxopentanoïque [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 1010.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 154.6±3.0 kJ/mol
Flash Point: 565.1±34.3 °C
Index of Refraction: 1.617
Molar Refractivity: 111.2±0.3 cm3
#H bond acceptors: 13
#H bond donors: 10
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: -1.42
ACD/LogD (pH 5.5): -5.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 240 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 80.7±3.0 dyne/cm
Molar Volume: 317.8±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) =  -3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  867.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.62E-028  (Modified Grain method)
    Subcooled liquid VP: 3.4E-024 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):  6.638e+004
       log Kow used: -3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.59E-030  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.187E-033 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.62  (KowWin est)
  Log Kaw used:  -27.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.950
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   2.0056
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4644  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.9155  (hours       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5786
   Biowin6 (MITI Non-Linear Model):   0.2262
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1690
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.53E-022 Pa (3.4E-024 mm Hg)
  Log Koa (Koawin est  ): 23.950
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.62E+015 
       Octanol/air (Koa) model:  2.19E+011 
   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 = 136.0192 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.944 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    :  116.1
      Log Koc:  2.065 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -3.62 (estimated)

 Volatilization from Water:
    Henry LC:  6.59E-030 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.929E+026  hours   (8.038E+024 days)
    Half-Life from Model Lake : 2.104E+027  hours   (8.769E+025 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.000193        1.89         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr




                    

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