ChemSpider 2D Image | Glutestere | C7H13NO4

Glutestere

  • Molecular FormulaC7H13NO4
  • Average mass175.182 Da
  • Monoisotopic mass175.084457 Da
  • ChemSpider ID2339752

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(2S)-2-Amino-5-ethoxy-5-oxopentanoic acid [ACD/IUPAC Name]
(2S)-2-Amino-5-ethoxy-5-oxopentansäure [German] [ACD/IUPAC Name]
1119-33-1 [RN]
214-274-6 [EINECS]
Acide (2S)-2-amino-5-éthoxy-5-oxopentanoïque [French] [ACD/IUPAC Name]
Ethyl glutamate
Ethyl L-glutamate
g-Ethyl L-Glutamate
Glutamic acid, 5-ethyl ester, L-
Glutestere
More...

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

3EC85NWR4K [DBID]
49490_FLUKA [DBID]
G1876_SIGMA [DBID]
UNII:3EC85NWR4K [DBID]
UNII-3EC85NWR4K [DBID]
ZINC01747792 [DBID]
  • Experimental Physico-chemical Properties

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

Density: 1.2±0.1 g/cm3
Boiling Point: 326.5±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 62.5±6.0 kJ/mol
Flash Point: 151.3±26.5 °C
Index of Refraction: 1.477
Molar Refractivity: 41.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.34
ACD/LogD (pH 5.5): -2.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 90 Å2
Polarizability: 16.4±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 146.2±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) =  -2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.35E-007  (Modified Grain method)
    MP  (exp database):  191 deg C
    Subcooled liquid VP: 2.4E-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):  6.331e+004
       log Kow used: -2.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  80577 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 :   6.26E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.584E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.47  (KowWin est)
  Log Kaw used:  -9.592  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.122
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0648
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3413  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2528  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8471
   Biowin6 (MITI Non-Linear Model):   0.8779
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2045
 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):  0.0032 Pa (2.4E-005 mm Hg)
  Log Koa (Koawin est  ): 7.122
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000937 
       Octanol/air (Koa) model:  3.25E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0328 
       Mackay model           :  0.0698 
       Octanol/air (Koa) model:  0.00026 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.5946 E-12 cm3/molecule-sec
      Half-Life =     0.257 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.086 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0513 (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 :  6.266E-002  L/mol-sec
  Kb Half-Life at pH 8:     128.021  days   
  Kb Half-Life at pH 7:       3.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -2.47 (estimated)

 Volatilization from Water:
    Henry LC:  6.26E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.238E+008  hours   (5.158E+006 days)
    Half-Life from Model Lake :  1.35E+009  hours   (5.627E+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       0.000224        6.17         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

Click to predict properties on the Chemicalize site


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