ChemSpider 2D Image | Methyl 4-chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate | C8H6ClN3O2

Methyl 4-chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

  • Molecular FormulaC8H6ClN3O2
  • Average mass211.605 Da
  • Monoisotopic mass211.014847 Da
  • ChemSpider ID10700344

More details:

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

1005196-61-1 [RN]
4-Chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 4-chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate [ACD/IUPAC Name]
Methyl-4-chlorpyrrolo[2,1-f][1,2,4]triazin-6-carboxylat [German] [ACD/IUPAC Name]
Pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid, 4-chloro-, methyl ester [ACD/Index Name]
[1005196-61-1] [RN]
100519-66-2 [RN]
4-Chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid methyl ester
4-Chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylicacidmethylester
methyl 4-chloropyrrolo(2,1-f)(1,2,4)triazine-6-carboxylate
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    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: 1.669
    Molar Refractivity: 51.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.92
    ACD/LogD (pH 5.5): 1.64
    ACD/BCF (pH 5.5): 10.32
    ACD/KOC (pH 5.5): 185.09
    ACD/LogD (pH 7.4): 1.64
    ACD/BCF (pH 7.4): 10.32
    ACD/KOC (pH 7.4): 185.09
    Polar Surface Area: 56 Å2
    Polarizability: 20.2±0.5 10-24cm3
    Surface Tension: 55.6±7.0 dyne/cm
    Molar Volume: 136.8±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) =  1.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000116  (Modified Grain method)
    Subcooled liquid VP: 0.000752 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):  5252
       log Kow used: 1.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16606 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.77E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.150E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.01  (KowWin est)
  Log Kaw used:  -6.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.956
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6386
   Biowin2 (Non-Linear Model)     :   0.8877
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6652  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6061  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4576
   Biowin6 (MITI Non-Linear Model):   0.2736
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2398
 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):  0.1 Pa (0.000752 mm Hg)
  Log Koa (Koawin est  ): 7.956
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.99E-005 
       Octanol/air (Koa) model:  2.22E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00108 
       Mackay model           :  0.00239 
       Octanol/air (Koa) model:  0.00177 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.8222 E-12 cm3/molecule-sec
      Half-Life =     0.568 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.819 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00173 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  771.8
      Log Koc:  2.887 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.076 (BCF = 1.191)
       log Kow used: 1.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.77E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.075E+005  hours   (1.281E+004 days)
    Half-Life from Model Lake : 3.354E+006  hours   (1.398E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.0346          13.6         1000       
   Water     40.8            900          1000       
   Soil      59              1.8e+003     1000       
   Sediment  0.0864          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

    Click to predict properties on the Chemicalize site


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