ChemSpider 2D Image | 1-Phenyl-1H,2H,3H,4H-Pyrrolo[1,2-A]Pyrazine | C13H14N2

1-Phenyl-1H,2H,3H,4H-Pyrrolo[1,2-A]Pyrazine

  • Molecular FormulaC13H14N2
  • Average mass198.264 Da
  • Monoisotopic mass198.115692 Da
  • ChemSpider ID2051362

More details:

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

112758-89-1 [RN]
1-Phenyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin [German] [ACD/IUPAC Name]
1-phenyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine [ACD/IUPAC Name]
1-Phenyl-1,2,3,4-tetrahydro-pyrrolo[1,2-a]pyrazine
1-Phényl-1,2,3,4-tétrahydropyrrolo[1,2-a]pyrazine [French] [ACD/IUPAC Name]
1-Phenyl-1H,2H,3H,4H-Pyrrolo[1,2-A]Pyrazine
Pyrrolo[1,2-a]pyrazine, 1,2,3,4-tetrahydro-1-phenyl- [ACD/Index Name]
[112758-89-1] [RN]
1,2,3,4-tetrahydro-1-phenylpyrrolo[1,2-a]pyrazine
134521-16-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00297430 [DBID]
CBDivE_013469 [DBID]
CBMicro_021350 [DBID]
CCRIS 4693 [DBID]
MFCD08447226 [DBID]
MLS000104948 [DBID]
SMR000054878 [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: 343.0±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.7±3.0 kJ/mol
    Flash Point: 161.2±24.6 °C
    Index of Refraction: 1.639
    Molar Refractivity: 61.8±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.67
    ACD/LogD (pH 5.5): 1.43
    ACD/BCF (pH 5.5): 3.75
    ACD/KOC (pH 5.5): 41.67
    ACD/LogD (pH 7.4): 2.53
    ACD/BCF (pH 7.4): 47.38
    ACD/KOC (pH 7.4): 525.97
    Polar Surface Area: 17 Å2
    Polarizability: 24.5±0.5 10-24cm3
    Surface Tension: 45.3±7.0 dyne/cm
    Molar Volume: 171.8±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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.6E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000421 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):  3398
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1785.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.067E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -7.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.643
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9351
   Biowin2 (Non-Linear Model)     :   0.9570
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8075  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6099  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2510
   Biowin6 (MITI Non-Linear Model):   0.1436
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2612
 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):  0.0561 Pa (0.000421 mm Hg)
  Log Koa (Koawin est  ): 9.643
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.34E-005 
       Octanol/air (Koa) model:  0.00108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00193 
       Mackay model           :  0.00426 
       Octanol/air (Koa) model:  0.0795 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 292.8748 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.295 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00309 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.168E+004
      Log Koc:  4.336 

 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 = 1.217 (BCF = 16.5)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.793E+005  hours   (1.997E+004 days)
    Half-Life from Model Lake : 5.229E+006  hours   (2.179E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  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       0.0234          0.876        1000       
   Water     20.9            360          1000       
   Soil      78.9            720          1000       
   Sediment  0.143           3.24e+003    0          
     Persistence Time: 641 hr

    Click to predict properties on the Chemicalize site


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