ChemSpider 2D Image | (5aS,10aS)-Tetrahydrodipyrrolo[1,2-a:1',2'-d]pyrazine-3,5,8,10(2H,5aH)-tetraone | C10H10N2O4

(5aS,10aS)-Tetrahydrodipyrrolo[1,2-a:1',2'-d]pyrazine-3,5,8,10(2H,5aH)-tetraone

  • Molecular FormulaC10H10N2O4
  • Average mass222.197 Da
  • Monoisotopic mass222.064056 Da
  • ChemSpider ID581017
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(5aS,10aS)-Dihydro-1H,5H-dipyrrolo[1,2-a:1',2'-d]pyrazin-3,5,8,10(2H,5aH,10aH)-tetron [German] [ACD/IUPAC Name]
(5aS,10aS)-Dihydro-1H,5H-dipyrrolo[1,2-a:1',2'-d]pyrazine-3,5,8,10(2H,5aH,10aH)-tetrone [ACD/IUPAC Name]
(5aS,10aS)-Dihydro-1H,5H-dipyrrolo[1,2-a:1',2'-d]pyrazine-3,5,8,10(2H,5aH,10aH)-tétrone [French] [ACD/IUPAC Name]
(5aS,10aS)-Tetrahydrodipyrrolo[1,2-a:1',2'-d]pyrazine-3,5,8,10(2H,5aH)-tetraone
14842-41-2 [RN]
1H,5H-Dipyrrolo[1,2-a:1',2'-d]pyrazine-3,5,8,10(2H,5aH,10aH)-tetrone, dihydro-, (5aS,10aS)- [ACD/Index Name]
(5aS,10aS)-1,2,5a,6,7,10a-hexahydrodipyrrolo[1,3-c:1',3'-f]pyrazine-3,5,8,10-tetrone
(5AS,10AS)-TETRAHYDRODIPYRROLO[1,2-A,1',2'-D]PYRAZINE-3,5,8,10(2H,5AH)-TETRAONE
(5as,10as)-tetrahydrodipyrrolo[1,2-a:1,2-d]pyrazine-3,5,8,10(2h,5ah)-tetraone
(S,S)-1,7-diazatricyclo[7.3.0.07,11]dodecane-2,6,8
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZINC00016119 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 480.5±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.5±3.0 kJ/mol
    Flash Point: 252.1±15.5 °C
    Index of Refraction: 1.637
    Molar Refractivity: 50.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -3.12
    ACD/LogD (pH 5.5): -1.89
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.22
    ACD/LogD (pH 7.4): -1.89
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.22
    Polar Surface Area: 75 Å2
    Polarizability: 20.0±0.5 10-24cm3
    Surface Tension: 73.6±5.0 dyne/cm
    Molar Volume: 140.4±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) =  -2.84
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  521.29  (Adapted Stein & Brown method)
        Melting Pt (deg C):  222.54  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.09E-011  (Modified Grain method)
        Subcooled liquid VP: 7.91E-009 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):  4.394e+005
           log Kow used: -2.84 (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:
           Imides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.18E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.052E-017 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -2.84  (KowWin est)
      Log Kaw used:  -12.597  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.757
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6418
       Biowin2 (Non-Linear Model)     :   0.4634
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7081  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5272  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1549
       Biowin6 (MITI Non-Linear Model):   0.0391
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4349
     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):  1.05E-006 Pa (7.91E-009 mm Hg)
      Log Koa (Koawin est  ): 9.757
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.84 
           Octanol/air (Koa) model:  0.0014 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.99 
           Mackay model           :  0.996 
           Octanol/air (Koa) model:  0.101 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  40.6788 E-12 cm3/molecule-sec
          Half-Life =     0.263 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.155 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  628.8
          Log Koc:  2.799 
    
     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: -2.84 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.18E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.412E+011  hours   (5.884E+009 days)
        Half-Life from Model Lake : 1.541E+012  hours   (6.419E+010 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       1.43e-005       6.31         1000       
       Water     46.5            900          1000       
       Soil      53.5            1.8e+003     1000       
       Sediment  0.0892          8.1e+003     0          
         Persistence Time: 973 hr
    
    
    
    
                        

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