ChemSpider 2D Image | cyclo(L-Pro-L-Val) | C10H16N2O2

cyclo(L-Pro-L-Val)

  • Molecular FormulaC10H16N2O2
  • Average mass196.246 Da
  • Monoisotopic mass196.121185 Da
  • ChemSpider ID5360404
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(3S,8aS)-3-(propan-2-yl)-octahydropyrrolo[1,2-a]pyrazine-1,4-dione
(3S,8aS)-3-Isopropylhexahydropyrrolo[1,2-a]pyrazin-1,4-dion [German] [ACD/IUPAC Name]
(3S,8aS)-3-Isopropylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione [ACD/IUPAC Name]
(3S,8aS)-3-Isopropylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione [French] [ACD/IUPAC Name]
2854-40-2 [RN]
cyclo(L-Pro-L-Val)
Cyclo-(L-Pro-L-Val)
Pyrrolo[1,2-a]pyrazine-1,4-dione, hexahydro-3-(1-methylethyl)-, (3S,8aS)- [ACD/Index Name]
(3S,8aS)-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
(3S,8aS)-hexahydro-3-(1-methylethyl)-pyrrolo[1,2-a]pyrazine-1,4-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01564489 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 420.7±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.5±3.0 kJ/mol
    Flash Point: 208.2±25.7 °C
    Index of Refraction: 1.535
    Molar Refractivity: 52.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -1.37
    ACD/LogD (pH 5.5): -0.10
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 20.92
    ACD/LogD (pH 7.4): -0.10
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 20.92
    Polar Surface Area: 49 Å2
    Polarizability: 20.6±0.5 10-24cm3
    Surface Tension: 44.2±5.0 dyne/cm
    Molar Volume: 166.9±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) =  -0.49
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  394.25  (Adapted Stein & Brown method)
        Melting Pt (deg C):  160.19  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.71E-007  (Modified Grain method)
        Subcooled liquid VP: 1.15E-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):  5922
           log Kow used: -0.49 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  8.6338e+005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.85E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.054E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.49  (KowWin est)
      Log Kaw used:  -6.553  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  6.063
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0744
       Biowin2 (Non-Linear Model)     :   0.9963
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6571  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.9755  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4158
       Biowin6 (MITI Non-Linear Model):   0.2732
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.9058
     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):  0.00153 Pa (1.15E-005 mm Hg)
      Log Koa (Koawin est  ): 6.063
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00196 
           Octanol/air (Koa) model:  2.84E-007 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.066 
           Mackay model           :  0.135 
           Octanol/air (Koa) model:  2.27E-005 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  38.2205 E-12 cm3/molecule-sec
          Half-Life =     0.280 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.358 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.101 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  138.9
          Log Koc:  2.143 
    
     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: -0.49 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.85E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.197E+005  hours   (4989 days)
        Half-Life from Model Lake : 1.306E+006  hours   (5.443E+004 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       0.0874          6.72         1000       
       Water     47.5            900          1000       
       Soil      52.3            1.8e+003     1000       
       Sediment  0.0915          8.1e+003     0          
         Persistence Time: 876 hr
    
    
    
    
                        

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