ChemSpider 2D Image | ({(2S,3S)-2-[({[(2S)-2-Amino-3-{[(2R,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]oxy}propanoyl]amino}acetyl)amino]-3-methylpentanoyl}amino)acetic acid | C18H32N4O10

({(2S,3S)-2-[({[(2S)-2-Amino-3-{[(2R,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]oxy}propanoyl]amino}acetyl)amino]-3-methylpentanoyl}amino)acetic acid

  • Molecular FormulaC18H32N4O10
  • Average mass464.467 Da
  • Monoisotopic mass464.211853 Da
  • ChemSpider ID114360
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

({(2S,3S)-2-[({[(2S)-2-Amino-3-{[(2R,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]oxy}propanoyl]amino}acetyl)amino]-3-methylpentanoyl}amino)acetic acid [ACD/IUPAC Name]
({(2S,3S)-2-[({[(2S)-2-Amino-3-{[(2R,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]oxy}propanoyl]amino}acetyl)amino]-3-methylpentanoyl}amino)essigsäure [German] [ACD/IUPAC Name]
Acide ({(2S,3S)-2-[(2-{[(2S)-2-amino-3-{[(2R,3R,4S,5R)-3,4,5-trihydroxytétrahydro-2H-pyran-2-yl]oxy}propanoyl]amino}acétyl)amino]-3-méthylpentanoyl}amino)acétique [French] [ACD/IUPAC Name]
105678-35-1 [RN]
Xylosyl-ser-gly-ile-gly

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

Density: 1.4±0.1 g/cm3
Boiling Point: 911.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 150.4±6.0 kJ/mol
Flash Point: 504.9±34.3 °C
Index of Refraction: 1.577
Molar Refractivity: 107.9±0.4 cm3
#H bond acceptors: 14
#H bond donors: 9
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: -0.25
ACD/LogD (pH 5.5): -4.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 230 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 72.8±5.0 dyne/cm
Molar Volume: 325.7±5.0 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) =  -3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  855.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-027  (Modified Grain method)
    Subcooled liquid VP: 9.94E-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):  1.316e+005
       log Kow used: -3.92 (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 :   9.43E-033  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.009E-033 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.92  (KowWin est)
  Log Kaw used:  -30.414  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.494
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1649
   Biowin2 (Non-Linear Model)     :   0.9390
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8617  (weeks       )
   Biowin4 (Primary Survey Model) :   4.5916  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5270
   Biowin6 (MITI Non-Linear Model):   0.0323
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1346
 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):  1.33E-021 Pa (9.94E-024 mm Hg)
  Log Koa (Koawin est  ): 26.494
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.26E+015 
       Octanol/air (Koa) model:  7.66E+013 
   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 = 178.4504 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.719 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    :  10
      Log Koc:  1.000 

 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: -3.92 (estimated)

 Volatilization from Water:
    Henry LC:  9.43E-033 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.338E+029  hours   (5.575E+027 days)
    Half-Life from Model Lake :  1.46E+030  hours   (6.082E+028 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       6.32e-008       1.44         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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