ChemSpider 2D Image | Pro-Glu | C10H16N2O5

Pro-Glu

  • Molecular FormulaC10H16N2O5
  • Average mass244.244 Da
  • Monoisotopic mass244.105927 Da
  • ChemSpider ID168556
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

67644-00-2 [RN]
Acide L-prolyl-L-glutamique [French] [ACD/IUPAC Name]
L-Glutamic acid, L-prolyl- [ACD/Index Name]
L-Prolyl-L-glutamic acid [ACD/IUPAC Name]
L-Prolyl-L-glutaminsäure [German] [ACD/IUPAC Name]
Pro-Glu
(2S)-2-[(2S)-PYRROLIDIN-2-YLFORMAMIDO]PENTANEDIOIC ACID
(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanedioic acid
(2S)-2-{[(2S)-PYRROLIDIN-2-YL]FORMAMIDO}PENTANEDIOIC ACID
[((S)-Pyrrolidine-2-carbonyl)-amino]-acetic acid
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 564.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 92.7±6.0 kJ/mol
Flash Point: 295.3±30.1 °C
Index of Refraction: 1.535
Molar Refractivity: 56.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -2.35
ACD/LogD (pH 5.5): -4.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 116 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 60.3±3.0 dyne/cm
Molar Volume: 180.5±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) =  -1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  309.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.48E-012  (Modified Grain method)
    Subcooled liquid VP: 1E-008 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):  1.47e+004
       log Kow used: -1.25 (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 :   1.67E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.417E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.25  (KowWin est)
  Log Kaw used:  -17.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.916
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1406
   Biowin2 (Non-Linear Model)     :   0.9903
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3589  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.5152  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6275
   Biowin6 (MITI Non-Linear Model):   0.4217
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3846
 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):  1.33E-006 Pa (1E-008 mm Hg)
  Log Koa (Koawin est  ): 15.916
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25 
       Octanol/air (Koa) model:  2.02E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.4138 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.278 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  87.85
      Log Koc:  1.944 

 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: -1.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.479E+015  hours   (2.283E+014 days)
    Half-Life from Model Lake : 5.977E+016  hours   (2.491E+015 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       1.26e-009       2.56         1000       
   Water     34.4            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr




                    

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