ChemSpider 2D Image | N~2~-[(Carboxy{2-[hydroxy(oxido)-lambda~5~-azanyl]phenyl}methoxy)carbonyl]-D-glutamine | C14H17N3O9

N2-[(Carboxy{2-[hydroxy(oxido)-λ5-azanyl]phenyl}methoxy)carbonyl]-D-glutamine

  • Molecular FormulaC14H17N3O9
  • Average mass371.299 Da
  • Monoisotopic mass371.096466 Da
  • ChemSpider ID8123204

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

D-Glutamine, N2-[[carboxy[2-(hydroxyoxidoamino)phenyl]methoxy]carbonyl]- [ACD/Index Name]
N2-[(Carboxy{2-[hydroxy(oxido)-λ5-azanyl]phenyl}methoxy)carbonyl]-D-glutamin [German] [ACD/IUPAC Name]
N2-[(Carboxy{2-[hydroxy(oxido)-λ5-azanyl]phenyl}methoxy)carbonyl]-D-glutamine [ACD/IUPAC Name]
N2-[(Carboxy{2-[hydroxy(oxydo)-λ5-azanyl]phényl}méthoxy)carbonyl]-D-glutamine [French] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.641
Molar Refractivity: 81.6±0.5 cm3
#H bond acceptors: 12
#H bond donors: 7
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: -0.54
ACD/LogD (pH 5.5): -5.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 193 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 74.6±7.0 dyne/cm
Molar Volume: 226.5±7.0 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) =  -2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  707.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  309.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.99E-021  (Modified Grain method)
    Subcooled liquid VP: 9.33E-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):  3.57e+004
       log Kow used: -2.58 (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:
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.198E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.58  (KowWin est)
  Log Kaw used:  -25.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.320
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0058
   Biowin2 (Non-Linear Model)     :   0.9384
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0069  (weeks       )
   Biowin4 (Primary Survey Model) :   4.4822  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1243
   Biowin6 (MITI Non-Linear Model):   0.0424
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1792
 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):  1.24E-015 Pa (9.33E-018 mm Hg)
  Log Koa (Koawin est  ): 23.320
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.41E+009 
       Octanol/air (Koa) model:  5.13E+010 
   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 =  46.4301 E-12 cm3/molecule-sec
      Half-Life =     0.230 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.764 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    :  383.7
      Log Koc:  2.584 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.027E-005  L/mol-sec
  Kb Half-Life at pH 8:    2138.907  years  
  Kb Half-Life at pH 7: 2.139E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -2.58 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.663E+024  hours   (1.526E+023 days)
    Half-Life from Model Lake : 3.996E+025  hours   (1.665E+024 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       1.67e-009       5.53         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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