ChemSpider 2D Image | H-HYP-GLY-OH | C7H12N2O4

H-HYP-GLY-OH

  • Molecular FormulaC7H12N2O4
  • Average mass188.181 Da
  • Monoisotopic mass188.079712 Da
  • ChemSpider ID10077217

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

({[(2S,4R)-4-Hydroxy-2-pyrrolidiniumyl]carbonyl}amino)acetat [German] [ACD/IUPAC Name]
({[(2S,4R)-4-Hydroxy-2-pyrrolidiniumyl]carbonyl}amino)acetate [ACD/IUPAC Name]
({[(2S,4R)-4-Hydroxy-2-pyrrolidiniumyl]carbonyl}amino)acétate [French] [ACD/IUPAC Name]
7672-35-7 [RN]
Glycine, N-[[(2S,4R)-4-hydroxy-2-pyrrolidiniumyl]carbonyl]-, inner salt [ACD/Index Name]
H-HYP-GLY-OH
L-Hydroxyprolylglycine
MFCD00037878
2-((2S,4R)-4-hydroxypyrrolidine-2-carboxamido)acetic acid
HYP-GLY-OH
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04899451 [DBID]

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

    Density:
    Boiling Point: 564.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.5 mmHg at 25°C
    Enthalpy of Vaporization: 97.4±6.0 kJ/mol
    Flash Point: 295.2±30.1 °C
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -2.80
    ACD/LogD (pH 5.5): -4.39
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.61
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 106 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) =  -4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-014  (Modified Grain method)
    Subcooled liquid VP: 4.37E-012 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):  1e+006
       log Kow used: -4.62 (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:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.57E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.551E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.62  (KowWin est)
  Log Kaw used:  -23.836  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.216
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0990
   Biowin2 (Non-Linear Model)     :   0.9916
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2514  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2952  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7227
   Biowin6 (MITI Non-Linear Model):   0.7285
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0149
 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):  5.83E-010 Pa (4.37E-012 mm Hg)
  Log Koa (Koawin est  ): 19.216
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.15E+003 
       Octanol/air (Koa) model:  4.04E+006 
   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 =  35.9637 E-12 cm3/molecule-sec
      Half-Life =     0.297 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.569 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    :  10
      Log Koc:  1.000 

 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: -4.62 (estimated)

 Volatilization from Water:
    Henry LC:  3.57E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.256E+022  hours   (9.399E+020 days)
    Half-Life from Model Lake : 2.461E+023  hours   (1.025E+022 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       4.04e-013       7.14         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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