ChemSpider 2D Image | 4H-Pyrrolo[2,3-b]pyrazine-7-carbaldehyde | C7H5N3O

4H-Pyrrolo[2,3-b]pyrazine-7-carbaldehyde

  • Molecular FormulaC7H5N3O
  • Average mass147.134 Da
  • Monoisotopic mass147.043259 Da
  • ChemSpider ID4531170

More details:

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

4121-22-6 [RN]
4H-Pyrrolo[2,3-b]pyrazin-7-carbaldehyd [German] [ACD/IUPAC Name]
4H-Pyrrolo[2,3-b]pyrazine-7-carbaldehyde [ACD/IUPAC Name]
4H-Pyrrolo[2,3-b]pyrazine-7-carbaldéhyde [French] [ACD/IUPAC Name]
5H-Pyrrolo[2,3-b]pyrazine-7-carboxaldehyde [ACD/Index Name]
[4121-22-6] [RN]
5H-Pyrrolo(2,3-b)pyrazine-7-carbaldehyde
5H-Pyrrolo[2,3-b]pyrazine-7-carboxaldehyde (7CI,8CI,9CI)
DS-14083
GNE-3511
More...

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

AIDS127757 [DBID]
AIDS-127757 [DBID]
CCRIS 4693 [DBID]
NSC 186053 [DBID]
NSC186053 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.768
    Molar Refractivity: 41.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.42
    ACD/LogD (pH 5.5): 0.49
    ACD/BCF (pH 5.5): 1.39
    ACD/KOC (pH 5.5): 44.07
    ACD/LogD (pH 7.4): 0.49
    ACD/BCF (pH 7.4): 1.39
    ACD/KOC (pH 7.4): 43.97
    Polar Surface Area: 59 Å2
    Polarizability: 16.4±0.5 10-24cm3
    Surface Tension: 85.5±3.0 dyne/cm
    Molar Volume: 100.0±3.0 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) =  -0.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.9E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000699 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):  1.356e+005
       log Kow used: -0.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.866e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.413E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.28  (KowWin est)
  Log Kaw used:  -10.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.029
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9621
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8963  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8321  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7105
   Biowin6 (MITI Non-Linear Model):   0.7993
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6724
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0932 Pa (0.000699 mm Hg)
  Log Koa (Koawin est  ): 10.029
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.22E-005 
       Octanol/air (Koa) model:  0.00262 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00116 
       Mackay model           :  0.00257 
       Octanol/air (Koa) model:  0.174 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.9905 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.351 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00186 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.77
      Log Koc:  1.338 

 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: -0.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.918E+008  hours   (2.466E+007 days)
    Half-Life from Model Lake : 6.456E+009  hours   (2.69E+008 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       2.82e-005       2.7          1000       
   Water     38.7            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 581 hr

    Click to predict properties on the Chemicalize site


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