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Search term: MF = 'C_{11}H_{8}N_{4}'
ChemSpider 2D Image | 1-(2-Pyridinyl)-1H-benzotriazole | C11H8N4

1-(2-Pyridinyl)-1H-benzotriazole

  • Molecular FormulaC11H8N4
  • Average mass196.208 Da
  • Monoisotopic mass196.074890 Da
  • ChemSpider ID133792

More details:

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

1-(2-Pyridinyl)-1H-benzotriazol [German] [ACD/IUPAC Name]
1-(2-Pyridinyl)-1H-benzotriazole [ACD/IUPAC Name]
1-(2-Pyridinyl)-1H-benzotriazole [French] [ACD/IUPAC Name]
1-(pyridin-2-yl)-1H-benzotriazole
1H-1,2,3-Benzotriazole, 1-(2-pyridinyl)- [ACD/Index Name]
1H-Benzotriazole, 1-(2-pyridinyl)-
1-(2-PYRIDINYL)-1H-1,2,3-BENZOTRIAZOLE
1-(2-Pyridinyl)benzotriazole
1-(2-Pyridyl)-
1-(2-Pyridyl)-1H-benzotriazole
More...

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

MLS000038150 [DBID]
SMR000037244 [DBID]
ZINC00492753 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 390.3±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.0±3.0 kJ/mol
    Flash Point: 189.8±25.7 °C
    Index of Refraction: 1.717
    Molar Refractivity: 58.7±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.96
    ACD/LogD (pH 5.5): 1.34
    ACD/BCF (pH 5.5): 6.13
    ACD/KOC (pH 5.5): 127.40
    ACD/LogD (pH 7.4): 1.34
    ACD/BCF (pH 7.4): 6.13
    ACD/KOC (pH 7.4): 127.40
    Polar Surface Area: 44 Å2
    Polarizability: 23.3±0.5 10-24cm3
    Surface Tension: 56.2±7.0 dyne/cm
    Molar Volume: 149.1±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) =  1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.62E-006  (Modified Grain method)
    Subcooled liquid VP: 9.72E-005 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):  4626
       log Kow used: 1.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54979 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.98E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.253E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.17  (KowWin est)
  Log Kaw used:  -10.545  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.715
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4996
   Biowin2 (Non-Linear Model)     :   0.1953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5514  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5459  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1607
   Biowin6 (MITI Non-Linear Model):   0.0668
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7137
 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):  0.013 Pa (9.72E-005 mm Hg)
  Log Koa (Koawin est  ): 11.715
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000231 
       Octanol/air (Koa) model:  0.127 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00829 
       Mackay model           :  0.0182 
       Octanol/air (Koa) model:  0.911 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6428 E-12 cm3/molecule-sec
      Half-Life =     6.511 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    78.131 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0132 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7663
      Log Koc:  3.884 

 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 = 0.197 (BCF = 1.575)
       log Kow used: 1.17 (estimated)

 Volatilization from Water:
    Henry LC:  6.98E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.175E+009  hours   (4.896E+007 days)
    Half-Life from Model Lake : 1.282E+010  hours   (5.341E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       8.82e-006       156          1000       
   Water     38.5            900          1000       
   Soil      61.4            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

    Click to predict properties on the Chemicalize site


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