ChemSpider 2D Image | N~2~-[2-(Hydroxycarbamoyl)-3-methylbutanoyl]asparagine | C10H17N3O6

N2-[2-(Hydroxycarbamoyl)-3-methylbutanoyl]asparagine

  • Molecular FormulaC10H17N3O6
  • Average mass275.259 Da
  • Monoisotopic mass275.111725 Da
  • ChemSpider ID8411820

More details:

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

Asparagine, N2-[2-[(hydroxyamino)carbonyl]-3-methyl-1-oxobutyl]- [ACD/Index Name]
N2-[2-(Hydroxycarbamoyl)-3-methylbutanoyl]asparagin [German] [ACD/IUPAC Name]
N2-[2-(Hydroxycarbamoyl)-3-methylbutanoyl]asparagine [ACD/IUPAC Name]
N2-[2-(Hydroxycarbamoyl)-3-méthylbutanoyl]asparagine [French] [ACD/IUPAC Name]
2-(2-Hydroxycarbamoyl-3-methyl-butyrylamino)-succinamic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL304939/

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.535
Molar Refractivity: 62.2±0.3 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -1.98
ACD/LogD (pH 5.5): -4.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 159 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 62.4±3.0 dyne/cm
Molar Volume: 199.5±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) =  -2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-016  (Modified Grain method)
    Subcooled liquid VP: 5.9E-014 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):  9.672e+004
       log Kow used: -2.42 (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:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.29E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.130E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.42  (KowWin est)
  Log Kaw used:  -22.470  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.050
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1095
   Biowin2 (Non-Linear Model)     :   0.9941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8471  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2470  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2259
   Biowin6 (MITI Non-Linear Model):   0.0874
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7436
 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):  7.87E-012 Pa (5.9E-014 mm Hg)
  Log Koa (Koawin est  ): 20.050
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.81E+005 
       Octanol/air (Koa) model:  2.75E+007 
   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 =  46.8899 E-12 cm3/molecule-sec
      Half-Life =     0.228 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.737 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    :  56.47
      Log Koc:  1.752 

 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: -2.42 (estimated)

 Volatilization from Water:
    Henry LC:  8.29E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.172E+021  hours   (4.882E+019 days)
    Half-Life from Model Lake : 1.278E+022  hours   (5.326E+020 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       5.41e-010       5.47         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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