ChemSpider 2D Image | 1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine | C7H10N2

1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine

  • Molecular FormulaC7H10N2
  • Average mass122.168 Da
  • Monoisotopic mass122.084396 Da
  • ChemSpider ID1266092

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

1,2,3,4-Tetrahydropyrrolo[1,2-a]pyrazin [German] [ACD/IUPAC Name]
1,2,3,4-Tetrahydropyrrolo[1,2-a]pyrazine [ACD/IUPAC Name]
1,2,3,4-Tétrahydropyrrolo[1,2-a]pyrazine [French] [ACD/IUPAC Name]
1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine
71257-38-0 [RN]
Pyrrolo[1,2-a]pyrazine, 1,2,3,4-tetrahydro- [ACD/Index Name]
[71257-38-0] [RN]
DS-12866
pyrrolo[1,2-a]piperazine
Pyrrolo[1,2-a]pyrazine, 1,2,3,4-tetrahydro- (9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00296976 [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: 239.6±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.6±3.0 kJ/mol
    Flash Point: 98.7±24.0 °C
    Index of Refraction: 1.628
    Molar Refractivity: 36.7±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.35
    ACD/LogD (pH 5.5): -0.60
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.55
    ACD/LogD (pH 7.4): 0.98
    ACD/BCF (pH 7.4): 2.76
    ACD/KOC (pH 7.4): 59.05
    Polar Surface Area: 17 Å2
    Polarizability: 14.6±0.5 10-24cm3
    Surface Tension: 45.7±7.0 dyne/cm
    Molar Volume: 103.4±7.0 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) =  0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  217.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.109  (Modified Grain method)
    Subcooled liquid VP: 0.137 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):  3.756e+005
       log Kow used: 0.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.873e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.665E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.50  (KowWin est)
  Log Kaw used:  -6.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.560
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8432
   Biowin2 (Non-Linear Model)     :   0.9156
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9536  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7148  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3904
   Biowin6 (MITI Non-Linear Model):   0.3596
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4797
 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):  18.3 Pa (0.137 mm Hg)
  Log Koa (Koawin est  ): 6.560
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64E-007 
       Octanol/air (Koa) model:  8.91E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.93E-006 
       Mackay model           :  1.31E-005 
       Octanol/air (Koa) model:  7.13E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 283.5190 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.163 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 9.54E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  562.3
      Log Koc:  2.750 

 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: 0.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.038E+004  hours   (1266 days)
    Half-Life from Model Lake : 3.315E+005  hours   (1.381E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.1             0.906        1000       
   Water     44.4            360          1000       
   Soil      55.4            720          1000       
   Sediment  0.0837          3.24e+003    0          
     Persistence Time: 383 hr

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