ChemSpider 2D Image | (2R)-2-{[(Benzoylamino)acetyl]amino}-6-({[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxytetrahydro-2H-pyran-2-yl]methyl}amino)hexanoic acid | C21H31N3O9

(2R)-2-{[(Benzoylamino)acetyl]amino}-6-({[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxytetrahydro-2H-pyran-2-yl]methyl}amino)hexanoic acid

  • Molecular FormulaC21H31N3O9
  • Average mass469.486 Da
  • Monoisotopic mass469.206024 Da
  • ChemSpider ID170942
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(2R)-2-{[(Benzoylamino)acetyl]amino}-6-({[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxytetrahydro-2H-pyran-2-yl]methyl}amino)hexanoic acid [ACD/IUPAC Name]
(2R)-2-{[(Benzoylamino)acetyl]amino}-6-({[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxytetrahydro-2H-pyran-2-yl]methyl}amino)hexansäure [German] [ACD/IUPAC Name]
Acide (2R)-2-{[2-(benzoylamino)acétyl]amino}-6-({[(2R,3S,4R,5R)-2,3,4,5-tétrahydroxytétrahydro-2H-pyran-2-yl]méthyl}amino)hexanoïque [French] [ACD/IUPAC Name]
(2R)-2-[2-(PHENYLFORMAMIDO)ACETAMIDO]-6-({[(2R,3S,4R,5R)-2,3,4,5-TETRAHYDROXYOXAN-2-YL]METHYL}AMINO)HEXANOIC ACID
139950-87-1 [RN]
N(ε)-(1-Deoxyfructos-1-yl)hippuryllysine
N(ε)-1-Deoxy-D-fructos-1-yl-hippuryl-lysine
NDFHL

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

Density: 1.4±0.1 g/cm3
Boiling Point: 844.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 128.7±3.0 kJ/mol
Flash Point: 464.7±34.3 °C
Index of Refraction: 1.608
Molar Refractivity: 114.6±0.3 cm3
#H bond acceptors: 12
#H bond donors: 8
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 0.06
ACD/LogD (pH 5.5): -4.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 198 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 66.7±3.0 dyne/cm
Molar Volume: 331.5±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) =  -0.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  829.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-026  (Modified Grain method)
    Subcooled liquid VP: 8.45E-023 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):  346.9
       log Kow used: -0.94 (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 :   1.93E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.938E-029 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.94  (KowWin est)
  Log Kaw used:  -27.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.163
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2438
   Biowin2 (Non-Linear Model)     :   0.9700
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7234  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.2401  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6796
   Biowin6 (MITI Non-Linear Model):   0.1019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3993
 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):  1.13E-020 Pa (8.45E-023 mm Hg)
  Log Koa (Koawin est  ): 26.163
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.66E+014 
       Octanol/air (Koa) model:  3.57E+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 = 189.1759 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.678 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: -0.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.573E+025  hours   (2.739E+024 days)
    Half-Life from Model Lake : 7.171E+026  hours   (2.988E+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       9.04e-006       1.36         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr




                    

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