ChemSpider 2D Image | (2S)-[(2S,3S,4S,5S)-1,3,4,5-Tetrahydroxy-4-(hydroxymethyl)-2-piperidinyl](L-tyrosylamino)acetic acid | C17H25N3O9

(2S)-[(2S,3S,4S,5S)-1,3,4,5-Tetrahydroxy-4-(hydroxymethyl)-2-piperidinyl](L-tyrosylamino)acetic acid

  • Molecular FormulaC17H25N3O9
  • Average mass415.395 Da
  • Monoisotopic mass415.159088 Da
  • ChemSpider ID393833

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2S)-[(2S,3S,4S,5S)-1,3,4,5-Tetrahydroxy-4-(hydroxymethyl)-2-piperidinyl](L-tyrosylamino)acetic acid [ACD/IUPAC Name]
(2S)-[(2S,3S,4S,5S)-1,3,4,5-Tetrahydroxy-4-(hydroxymethyl)-2-piperidinyl](L-tyrosylamino)essigsäure [German] [ACD/IUPAC Name]
[2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]-(1,3,4,5-TETRAHYDROXY-4-HYDROXYMETHYL-PIPERIDIN-2-YL)- ACETIC ACID
2-Piperidineacetic acid, α-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1,3,4,5-tetrahydroxy-4-(hydroxymethyl)-, (αS,2S,3S,4S,5S)- [ACD/Index Name]
Acide (2S)-[(2S,3S,4S,5S)-1,3,4,5-tétrahydroxy-4-(hydroxyméthyl)-2-pipéridinyl](L-tyrosylamino)acétique [French] [ACD/IUPAC Name]

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

629 [DBID]
SB-239629 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.7±0.1 g/cm3
Boiling Point: 829.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 126.3±3.0 kJ/mol
Flash Point: 455.3±34.3 °C
Index of Refraction: 1.702
Molar Refractivity: 97.3±0.3 cm3
#H bond acceptors: 12
#H bond donors: 10
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -2.13
ACD/LogD (pH 5.5): -5.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 217 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 109.5±3.0 dyne/cm
Molar Volume: 251.3±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) =  -3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  812.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.49E-026  (Modified Grain method)
    Subcooled liquid VP: 3.32E-022 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):  7.331e+005
       log Kow used: -3.75 (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
       Phenols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-034  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.839E-032 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.75  (KowWin est)
  Log Kaw used:  -32.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.549
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4492
   Biowin2 (Non-Linear Model)     :   0.9907
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8653  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0888  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4150
   Biowin6 (MITI Non-Linear Model):   0.0324
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0338
 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):  4.43E-020 Pa (3.32E-022 mm Hg)
  Log Koa (Koawin est  ): 28.549
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.78E+013 
       Octanol/air (Koa) model:  8.69E+015 
   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 = 275.8220 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.921 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  50.92
      Log Koc:  1.707 

 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: -3.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-034 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.702E+030  hours   (4.042E+029 days)
    Half-Life from Model Lake : 1.058E+032  hours   (4.41E+030 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       2.46e-011       0.931        1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

Click to predict properties on the Chemicalize site


Advertisement