ChemSpider 2D Image | pyrrolo[1,2-f][1,2,4]triazin-4-amine | C6H6N4

pyrrolo[1,2-f][1,2,4]triazin-4-amine

  • Molecular FormulaC6H6N4
  • Average mass134.139 Da
  • Monoisotopic mass134.059250 Da
  • ChemSpider ID8617168

More details:

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

159326-68-8 [RN]
MFCD08234647 [MDL number]
pyrrolo[1,2-f][1,2,4]triazin-4-amine
Pyrrolo[2,1-f][1,2,4]triazin-4-amin [German] [ACD/IUPAC Name]
Pyrrolo[2,1-f][1,2,4]triazin-4-amine [ACD/Index Name] [ACD/IUPAC Name]
Pyrrolo[2,1-f][1,2,4]triazin-4-amine [French] [ACD/Index Name] [ACD/IUPAC Name]
[159326-68-8] [RN]
1-(5-Phenyl-2-thienyl)ethanone [ACD/IUPAC Name]
1-(5-phenyl-2-thiophenyl)ethanone
13374-31-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 1.774
    Molar Refractivity: 37.1±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.94
    ACD/LogD (pH 5.5): -0.11
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 20.26
    ACD/LogD (pH 7.4): -0.08
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 21.47
    Polar Surface Area: 56 Å2
    Polarizability: 14.7±0.5 10-24cm3
    Surface Tension: 70.0±7.0 dyne/cm
    Molar Volume: 88.9±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) =  0.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000823  (Modified Grain method)
    Subcooled liquid VP: 0.00411 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):  2.613e+004
       log Kow used: 0.62 (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:
       Aromatic Amines
       Triazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.25E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.559E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.62  (KowWin est)
  Log Kaw used:  -9.877  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.497
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4499
   Biowin2 (Non-Linear Model)     :   0.3094
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7678  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5458  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1883
   Biowin6 (MITI Non-Linear Model):   0.1098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1765
 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):  0.548 Pa (0.00411 mm Hg)
  Log Koa (Koawin est  ): 10.497
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.47E-006 
       Octanol/air (Koa) model:  0.00771 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000198 
       Mackay model           :  0.000438 
       Octanol/air (Koa) model:  0.381 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000318 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1647
      Log Koc:  3.217 

 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: 0.62 (estimated)

 Volatilization from Water:
    Henry LC:  3.25E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.086E+008  hours   (8.694E+006 days)
    Half-Life from Model Lake : 2.276E+009  hours   (9.484E+007 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       7.48e-005       1.28         1000       
   Water     36.9            360          1000       
   Soil      63              720          1000       
   Sediment  0.0702          3.24e+003    0          
     Persistence Time: 593 hr

    Click to predict properties on the Chemicalize site


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