ChemSpider 2D Image | MFCD00075383 | C7H6N4O

MFCD00075383

  • Molecular FormulaC7H6N4O
  • Average mass162.149 Da
  • Monoisotopic mass162.054153 Da
  • ChemSpider ID612713

More details:

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

1-(1H-[1,2,3]triazolo[4,5-b]pyridin-1-yl)ethan-1-one
1-(1H-[1,2,3]Triazolo[4,5-b]pyridin-1-yl)ethanon [German] [ACD/IUPAC Name]
1-(1H-[1,2,3]Triazolo[4,5-b]pyridin-1-yl)ethanone [ACD/IUPAC Name]
1-(1H-[1,2,3]Triazolo[4,5-b]pyridin-1-yl)éthanone [French] [ACD/IUPAC Name]
1-{1H-[1,2,3]triazolo[4,5-b]pyridin-1-yl}ethan-1-one
107866-54-6 [RN]
1-ACETYL-1H-1,2,3-TRIAZOLO[4,5-B]PYRIDINE
Ethanone, 1-(1H-1,2,3-triazolo[4,5-b]pyridin-1-yl)- [ACD/Index Name]
MFCD00075383
[107866-54-6] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

347272_ALDRICH [DBID]
ZINC00085304 [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: 324.0±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.6±3.0 kJ/mol
Flash Point: 149.7±25.7 °C
Index of Refraction: 1.725
Molar Refractivity: 43.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.49
ACD/LogD (pH 5.5): -0.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 21.87
ACD/LogD (pH 7.4): -0.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 21.87
Polar Surface Area: 61 Å2
Polarizability: 17.2±0.5 10-24cm3
Surface Tension: 61.5±7.0 dyne/cm
Molar Volume: 109.5±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) =  -0.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000217  (Modified Grain method)
    Subcooled liquid VP: 0.0014 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):  4037
       log Kow used: -0.11 (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 :   8.64E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.147E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.11  (KowWin est)
  Log Kaw used:  -8.452  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6703
   Biowin2 (Non-Linear Model)     :   0.6695
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8408  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6138  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2548
   Biowin6 (MITI Non-Linear Model):   0.1448
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4702
 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):  0.187 Pa (0.0014 mm Hg)
  Log Koa (Koawin est  ): 8.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61E-005 
       Octanol/air (Koa) model:  5.4E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00058 
       Mackay model           :  0.00128 
       Octanol/air (Koa) model:  0.0043 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1020 E-12 cm3/molecule-sec
      Half-Life =     9.706 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   116.472 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000932 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  316.9
      Log Koc:  2.501 

 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: -0.11 (estimated)

 Volatilization from Water:
    Henry LC:  8.64E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.629E+006  hours   (3.595E+005 days)
    Half-Life from Model Lake : 9.413E+007  hours   (3.922E+006 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       0.00203         233          1000       
   Water     38.6            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 582 hr

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