ChemSpider 2D Image | Cyclo(Gly-L-Pro) | C7H10N2O2

Cyclo(Gly-L-Pro)

  • Molecular FormulaC7H10N2O2
  • Average mass154.167 Da
  • Monoisotopic mass154.074234 Da
  • ChemSpider ID112149

  • defined stereocentres - 1 of 1 defined stereocentres

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

(8aS)-Hexahydropyrrolo[1,2-a]pyrazin-1,4-dion [German] [ACD/IUPAC Name]
(8aS)-Hexahydropyrrolo[1,2-a]pyrazine-1,4-dione [ACD/IUPAC Name]
(8aS)-Hexahydropyrrolo[1,2-a]pyrazine-1,4-dione [French] [ACD/IUPAC Name]
(8aS)-octahydropyrrolo[1,2-a]piperazine-1,4-dione
3,6-dioxo-hexaphdro-pyrrolo-pyrazine
3705-27-9 [RN]
cyclo(glycyl-l-prolyl)
Cyclo(Gly-L-Pro)
Pyrrolo(1,2-a)pyrazine-1,4-dione, hexahydro-, (S)-
Pyrrolo[1,2-a]pyrazine-1,4-dione, hexahydro-, (8aS)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

DXA [DBID]
ZINC00402826 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 447.9±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.6±3.0 kJ/mol
    Flash Point: 224.7±25.7 °C
    Index of Refraction: 1.569
    Molar Refractivity: 38.1±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -2.74
    ACD/LogD (pH 5.5): -1.50
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.63
    ACD/LogD (pH 7.4): -1.50
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.63
    Polar Surface Area: 49 Å2
    Polarizability: 15.1±0.5 10-24cm3
    Surface Tension: 53.2±5.0 dyne/cm
    Molar Volume: 116.3±5.0 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) =  -1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-006  (Modified Grain method)
    Subcooled liquid VP: 4.45E-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):  1.278e+005
       log Kow used: -1.82 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.93E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.206E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.82  (KowWin est)
  Log Kaw used:  -6.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.102
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0944
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7501  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0362  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5981
   Biowin6 (MITI Non-Linear Model):   0.6600
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7403
 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):  0.00593 Pa (4.45E-005 mm Hg)
  Log Koa (Koawin est  ): 5.102
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000506 
       Octanol/air (Koa) model:  3.1E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0179 
       Mackay model           :  0.0389 
       Octanol/air (Koa) model:  2.48E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.8544 E-12 cm3/molecule-sec
      Half-Life =     0.414 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.964 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0284 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.55
      Log Koc:  1.440 

 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: -1.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.93E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.481E+005  hours   (1.034E+004 days)
    Half-Life from Model Lake : 2.707E+006  hours   (1.128E+005 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       0.0668          9.93         1000       
   Water     39.5            360          1000       
   Soil      60.4            720          1000       
   Sediment  0.0722          3.24e+003    0          
     Persistence Time: 559 hr

    Click to predict properties on the Chemicalize site


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