ChemSpider 2D Image | Pyrrolo[2,1-f][1,2,4]triazine | C6H5N3

Pyrrolo[2,1-f][1,2,4]triazine

  • Molecular FormulaC6H5N3
  • Average mass119.124 Da
  • Monoisotopic mass119.048347 Da
  • ChemSpider ID10703672

More details:

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

Pyrrolo[2,1-f][1,2,4]triazin [German] [ACD/IUPAC Name]
Pyrrolo[2,1-f][1,2,4]triazine [ACD/Index Name] [ACD/IUPAC Name]
Pyrrolo[2,1-f][1,2,4]triazine [French] [ACD/IUPAC Name]
66173-26-0 [RN]
MFCD26516483

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.689
Molar Refractivity: 35.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.34
ACD/LogD (pH 5.5): 0.97
ACD/BCF (pH 5.5): 3.20
ACD/KOC (pH 5.5): 79.98
ACD/LogD (pH 7.4): 0.97
ACD/BCF (pH 7.4): 3.20
ACD/KOC (pH 7.4): 79.98
Polar Surface Area: 30 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 54.5±7.0 dyne/cm
Molar Volume: 92.0±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) =  0.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  222.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0688  (Modified Grain method)
    Subcooled liquid VP: 0.106 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):  3.579e+004
       log Kow used: 0.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0752e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.20E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.013E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.53  (KowWin est)
  Log Kaw used:  -6.425  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.955
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6908
   Biowin2 (Non-Linear Model)     :   0.7887
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9359  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6759  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3988
   Biowin6 (MITI Non-Linear Model):   0.4225
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3589
 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):  14.1 Pa (0.106 mm Hg)
  Log Koa (Koawin est  ): 6.955
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E-007 
       Octanol/air (Koa) model:  2.21E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.67E-006 
       Mackay model           :  1.7E-005 
       Octanol/air (Koa) model:  0.000177 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.0000 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.833 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.23E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  996.2
      Log Koc:  2.998 

 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: 0.53 (estimated)

 Volatilization from Water:
    Henry LC:  9.2E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.946E+004  hours   (2894 days)
    Half-Life from Model Lake : 7.579E+005  hours   (3.158E+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       0.109           1.67         1000       
   Water     41.5            360          1000       
   Soil      58.3            720          1000       
   Sediment  0.0783          3.24e+003    0          
     Persistence Time: 446 hr

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