ChemSpider 2D Image | 7-Bromopyrrolo[2,1-f][1,2,4]triazin-4-amine | C6H5BrN4

7-Bromopyrrolo[2,1-f][1,2,4]triazin-4-amine

  • Molecular FormulaC6H5BrN4
  • Average mass213.035 Da
  • Monoisotopic mass211.969757 Da
  • ChemSpider ID21073525

More details:

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

7-Bromopyrrolo[2,1-f][1,2,4]triazin-4-amine [ACD/IUPAC Name]
7-Bromopyrrolo[2,1-f][1,2,4]triazin-4-amine [French] [ACD/IUPAC Name]
7-Brompyrrolo[2,1-f][1,2,4]triazin-4-amin [German] [ACD/IUPAC Name]
937046-98-5 [RN]
Pyrrolo[2,1-f][1,2,4]triazin-4-amine, 7-bromo- [ACD/Index Name]
[937046-98-5] [RN]
4-Amino-7-bromopyrrolo[2,1-f][1,2,4]triazine
4-Amino-7-bromo-pyrrolo[2,1-f][1,2,4]triazine
7-BROMOPYRROL[2,1-F][1,2,4]TRIAZIN-4-AMINE
7-bromopyrrolo[1,2-f][1,2,4]triazin-44-amine
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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: 2.1±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.831
    Molar Refractivity: 44.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.17
    ACD/LogD (pH 5.5): 0.57
    ACD/BCF (pH 5.5): 1.61
    ACD/KOC (pH 5.5): 48.85
    ACD/LogD (pH 7.4): 0.57
    ACD/BCF (pH 7.4): 1.61
    ACD/KOC (pH 7.4): 48.95
    Polar Surface Area: 56 Å2
    Polarizability: 17.7±0.5 10-24cm3
    Surface Tension: 76.9±7.0 dyne/cm
    Molar Volume: 101.6±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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.17E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000545 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):  1922
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0976e+005 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 :   1.29E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.999E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -10.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.788
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3020
   Biowin2 (Non-Linear Model)     :   0.0266
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4574  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2785  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1121
   Biowin6 (MITI Non-Linear Model):   0.0480
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2720
 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):  0.0727 Pa (0.000545 mm Hg)
  Log Koa (Koawin est  ): 11.788
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.13E-005 
       Octanol/air (Koa) model:  0.151 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00149 
       Mackay model           :  0.00329 
       Octanol/air (Koa) model:  0.923 

 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): 0.00239 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2723
      Log Koc:  3.435 

 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 = 0.463 (BCF = 2.904)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.625E+008  hours   (2.76E+007 days)
    Half-Life from Model Lake : 7.227E+009  hours   (3.011E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       1.48e-005       1.28         1000       
   Water     32.7            900          1000       
   Soil      67.2            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.19e+003 hr

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