ChemSpider 2D Image | 2-Acetamido-N-L-beta-aspartyl-2-deoxy-D-galactopyranosylamine | C12H21N3O8

2-Acetamido-N-L-β-aspartyl-2-deoxy-D-galactopyranosylamine

  • Molecular FormulaC12H21N3O8
  • Average mass335.310 Da
  • Monoisotopic mass335.132874 Da
  • ChemSpider ID113328

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

2-Acetamido-N-L-β-asparagyl-2-desoxy-D-galactopyranosylamin [German] [ACD/IUPAC Name]
2-Acetamido-N-L-β-aspartyl-2-deoxy-D-galactopyranosylamine [ACD/IUPAC Name]
2-Acétamido-N-L-β-aspartyl-2-désoxy-D-galactopyranosylamine [French] [ACD/IUPAC Name]
D-Galactopyranosylamine, 2-(acetylamino)-N-[(3S)-3-amino-3-carboxy-1-oxopropyl]-2-deoxy- [ACD/Index Name]
(2S)-2-AMINO-3-{[(3R,4R,5R,6R)-3-ACETAMIDO-4,5-DIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]CARBAMOYL}PROPANOIC ACID
100991-94-4 [RN]
Asn-agam
Asparaginyl-N-acetylgalactosamine

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

Density: 1.5±0.1 g/cm3
Boiling Point: 818.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 135.4±6.0 kJ/mol
Flash Point: 448.8±34.3 °C
Index of Refraction: 1.601
Molar Refractivity: 74.6±0.4 cm3
#H bond acceptors: 11
#H bond donors: 8
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -2.64
ACD/LogD (pH 5.5): -5.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 191 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 83.9±5.0 dyne/cm
Molar Volume: 217.8±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) =  -6.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  691.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  334.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-021  (Modified Grain method)
    Subcooled liquid VP: 6.18E-018 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):  1e+006
       log Kow used: -6.70 (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 :   5.18E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.295E-028 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -6.70  (KowWin est)
  Log Kaw used:  -25.674  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.974
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3636
   Biowin2 (Non-Linear Model)     :   0.9951
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2100  (weeks       )
   Biowin4 (Primary Survey Model) :   4.5823  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7780
   Biowin6 (MITI Non-Linear Model):   0.1830
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2092
 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):  8.24E-016 Pa (6.18E-018 mm Hg)
  Log Koa (Koawin est  ): 18.974
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.64E+009 
       Octanol/air (Koa) model:  2.31E+006 
   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 = 200.8587 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 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: -6.70 (estimated)

 Volatilization from Water:
    Henry LC:  5.18E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.07E+024  hours   (8.624E+022 days)
    Half-Life from Model Lake : 2.258E+025  hours   (9.408E+023 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       5.03e-009       1.28         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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