ChemSpider 2D Image | H-D-Glu(OMe)-OH | C6H11NO4

H-D-Glu(OMe)-OH

  • Molecular FormulaC6H11NO4
  • Average mass161.156 Da
  • Monoisotopic mass161.068802 Da
  • ChemSpider ID99812

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-2-Amino-5-methoxy-5-oxopentanoic acid [ACD/IUPAC Name]
(2R)-2-Amino-5-methoxy-5-oxopentansäure [German] [ACD/IUPAC Name]
5-Methyl hydrogen D-glutamate
Acide (2R)-2-amino-5-méthoxy-5-oxopentanoïque [French] [ACD/IUPAC Name]
D-Glutamic acid, 5-methyl ester [ACD/Index Name]
H-D-Glu(OMe)-OH
(2R)-2-azaniumyl-5-methoxy-5-oxopentanoate
(R)-2-Amino-5-methoxy-5-oxopentanoic acid
[6461-04-7] [RN]
1-[(1R)-Phenylethyl]piperazine
More...

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

07.04.6461 [DBID]
ZINC01683185 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 316.1±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 61.3±6.0 kJ/mol
    Flash Point: 145.0±26.5 °C
    Index of Refraction: 1.477
    Molar Refractivity: 36.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: -0.19
    ACD/LogD (pH 5.5): -2.82
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.83
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 90 Å2
    Polarizability: 14.5±0.5 10-24cm3
    Surface Tension: 49.3±3.0 dyne/cm
    Molar Volume: 129.7±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) =  -2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-007  (Modified Grain method)
    Subcooled liquid VP: 4.55E-005 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):  1.935e+005
       log Kow used: -2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5526e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.72E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.948E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.96  (KowWin est)
  Log Kaw used:  -9.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.755
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0715
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3723  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2730  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8394
   Biowin6 (MITI Non-Linear Model):   0.8752
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1786
 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):  0.00607 Pa (4.55E-005 mm Hg)
  Log Koa (Koawin est  ): 6.755
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000495 
       Octanol/air (Koa) model:  1.4E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0175 
       Mackay model           :  0.0381 
       Octanol/air (Koa) model:  0.000112 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.1505 E-12 cm3/molecule-sec
      Half-Life =     0.266 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.197 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0278 (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]:
  Total Kb for pH > 8 at 25 deg C :  6.634E-002  L/mol-sec
  Kb Half-Life at pH 8:     120.916  days   
  Kb Half-Life at pH 7:       3.310  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -2.96 (estimated)

 Volatilization from Water:
    Henry LC:  4.72E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.575E+008  hours   (6.561E+006 days)
    Half-Life from Model Lake : 1.718E+009  hours   (7.158E+007 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       0.000171        6.39         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

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