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ChemSpider 2D Image | [1,2,4]Triazolo[4,3-a]pyrazine | C5H4N4

[1,2,4]Triazolo[4,3-a]pyrazine

  • Molecular FormulaC5H4N4
  • Average mass120.112 Da
  • Monoisotopic mass120.043594 Da
  • ChemSpider ID218724

More details:

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

[1,2,4]Triazolo[4,3-a]pyrazin [German] [ACD/IUPAC Name]
[1,2,4]Triazolo[4,3-a]pyrazine [ACD/IUPAC Name]
[1,2,4]Triazolo[4,3-a]pyrazine [French] [ACD/IUPAC Name]
1,2,4-Triazolo[4,3-a]pyrazine [ACD/Index Name]
274-82-8 [RN]
[274-82-8] [RN]
1,2,4-TRIAZOLO[4,3-A]PYRAZINE(9CI)
1,2-Dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
113770-88-0 [RN]
1H-1,2,4-triazol-3-thiol [ACD/IUPAC Name]
More...

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

NSC68466 [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: 1.773
Molar Refractivity: 33.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.81
ACD/LogD (pH 5.5): -0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.52
ACD/LogD (pH 7.4): -0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 19.52
Polar Surface Area: 43 Å2
Polarizability: 13.3±0.5 10-24cm3
Surface Tension: 67.5±7.0 dyne/cm
Molar Volume: 80.7±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) =  -0.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  231.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0292  (Modified Grain method)
    Subcooled liquid VP: 0.068 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):  1.187e+005
       log Kow used: -0.09 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.81E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.888E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.09  (KowWin est)
  Log Kaw used:  -6.808  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6904
   Biowin2 (Non-Linear Model)     :   0.7864
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9337  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6744  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3877
   Biowin6 (MITI Non-Linear Model):   0.3867
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 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):  9.07 Pa (0.068 mm Hg)
  Log Koa (Koawin est  ): 6.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.31E-007 
       Octanol/air (Koa) model:  1.28E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.2E-005 
       Mackay model           :  2.65E-005 
       Octanol/air (Koa) model:  0.000103 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0000 E-12 cm3/molecule-sec
      Half-Life =    10.696 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.92E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  108
      Log Koc:  2.033 

 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: -0.09 (estimated)

 Volatilization from Water:
    Henry LC:  3.81E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.684E+005  hours   (7017 days)
    Half-Life from Model Lake : 1.837E+006  hours   (7.656E+004 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       0.0887          257          1000       
   Water     38.7            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 578 hr

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