ChemSpider 2D Image | 1,6-Dimethyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine | C9H14N2

1,6-Dimethyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

  • Molecular FormulaC9H14N2
  • Average mass150.221 Da
  • Monoisotopic mass150.115692 Da
  • ChemSpider ID2905520

More details:






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

1,6-Dimethyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin [German] [ACD/IUPAC Name]
1,6-Dimethyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine [ACD/IUPAC Name]
1,6-Diméthyl-1,2,3,4-tétrahydropyrrolo[1,2-a]pyrazine [French] [ACD/IUPAC Name]
Pyrrolo[1,2-a]pyrazine, 1,2,3,4-tetrahydro-1,6-dimethyl- [ACD/Index Name]
1,2,3,4-tetrahydro-1,6-dimethyl-Pyrrolo[1,2-a]pyrazine (9CI)
1,6-Dimethyl-1,2,3,4-tetrahydro-pyrrolo[1,2-a]pyrazine
1,6-dimethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine
815632-27-0 [RN]
MFCD06660671 [MDL number]
Pyrrolo[1,2-a]pyrazine, 1,2,3,4-tetrahydro-1,6-dimethyl- (9CI)

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 263.4±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.1±3.0 kJ/mol
Flash Point: 113.1±24.0 °C
Index of Refraction: 1.595
Molar Refractivity: 45.6±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.30
ACD/LogD (pH 5.5): -1.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.61
Polar Surface Area: 17 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 37.2±7.0 dyne/cm
Molar Volume: 134.0±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) =  1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  248.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.014  (Modified Grain method)
    Subcooled liquid VP: 0.0281 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):  4.328e+004
       log Kow used: 1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31900 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.12E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.394E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.46  (KowWin est)
  Log Kaw used:  -5.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.354
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8845
   Biowin2 (Non-Linear Model)     :   0.9284
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8168  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6057  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3865
   Biowin6 (MITI Non-Linear Model):   0.3115
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1642
 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):  3.75 Pa (0.0281 mm Hg)
  Log Koa (Koawin est  ): 7.354
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.01E-007 
       Octanol/air (Koa) model:  5.55E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.89E-005 
       Mackay model           :  6.41E-005 
       Octanol/air (Koa) model:  0.000444 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 293.1781 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.268 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 4.65E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1537
      Log Koc:  3.187 

 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 = 0.428 (BCF = 2.678)
       log Kow used: 1.46 (estimated)

 Volatilization from Water:
    Henry LC:  3.12E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.3E+004  hours   (958.4 days)
    Half-Life from Model Lake :  2.51E+005  hours   (1.046E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.0951          0.876        1000       
   Water     37.4            360          1000       
   Soil      62.4            720          1000       
   Sediment  0.0871          3.24e+003    0          
     Persistence Time: 407 hr




                    

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