ChemSpider 2D Image | Glycine,L-prolyl-L-valyl- | C12H21N3O4

Glycine,L-prolyl-L-valyl-

  • Molecular FormulaC12H21N3O4
  • Average mass271.313 Da
  • Monoisotopic mass271.153198 Da
  • ChemSpider ID5731051

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

({N-[(2S)-2-Pyrrolidiniumylcarbonyl]-L-valyl}amino)acetat [German] [ACD/IUPAC Name]
({N-[(2S)-2-Pyrrolidiniumylcarbonyl]-L-valyl}amino)acetate [ACD/IUPAC Name]
({N-[(2S)-2-Pyrrolidiniumylcarbonyl]-L-valyl}amino)acétate [French] [ACD/IUPAC Name]
67341-70-2 [RN]
Glycine, N-[(2S)-2-pyrrolidiniumylcarbonyl]-L-valyl-, inner salt [ACD/Index Name]
Glycine,L-prolyl-L-valyl-
[(2S)-3-METHYL-2-[(2S)-PYRROLIDIN-2-YLFORMAMIDO]BUTANAMIDO]ACETIC ACID
2-[(2S)-3-METHYL-2-{[(2S)-PYRROLIDIN-2-YL]FORMAMIDO}BUTANAMIDO]ACETIC ACID
2-[[(2S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]acetic acid
H-Pro-Val-Gly-OH

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

ZINC04899614 [DBID]

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

    Density:
    Boiling Point: 606.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.7 mmHg at 25°C
    Enthalpy of Vaporization: 98.4±6.0 kJ/mol
    Flash Point: 320.6±31.5 °C
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: -0.49
    ACD/LogD (pH 5.5): -3.04
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.10
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 115 Å2
    Polarizability:
    Surface Tension:
    Molar Volume:

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  315.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.66E-013  (Modified Grain method)
    Subcooled liquid VP: 8.61E-010 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):  1696
       log Kow used: -0.33 (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 :   3.15E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.809E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.33  (KowWin est)
  Log Kaw used:  -13.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.560
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2652
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8802  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2960  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3932
   Biowin6 (MITI Non-Linear Model):   0.1375
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7211
 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):  1.15E-007 Pa (8.61E-010 mm Hg)
  Log Koa (Koawin est  ): 13.560
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26.1 
       Octanol/air (Koa) model:  8.91 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.8918 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.127 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  31.09
      Log Koc:  1.493 

 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: -0.33 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.062E+012  hours   (1.276E+011 days)
    Half-Life from Model Lake :  3.34E+013  hours   (1.392E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.91e-005       2.25         1000       
   Water     38.8            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 581 hr

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