ChemSpider 2D Image | 1(H)-Naphthotriazol | C10H7N3

1(H)-Naphthotriazol

  • Molecular FormulaC10H7N3
  • Average mass169.183 Da
  • Monoisotopic mass169.063995 Da
  • ChemSpider ID109667

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

1(H)-Naphthotriazol
1h-naphtho[2,3-d]-1,2,3-triazole
269-12-5 [RN]
2H-Naphtho[2,3-d][1,2,3]triazol [German] [ACD/IUPAC Name]
2H-Naphtho[2,3-d][1,2,3]triazole [ACD/IUPAC Name]
2H-Naphtho[2,3-d]-1,2,3-triazole [ACD/Index Name]
2H-Naphto[2,3-d][1,2,3]triazole [French] [ACD/IUPAC Name]
[269-12-5] [RN]
1,?2,?3-?Triaza-?5,?6-?benzindene
1,2,3-Triaza-5,6-benzindene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2735/0116162 [DBID]
EU-0019654 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 392.8±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.3±3.0 kJ/mol
    Flash Point: 193.2±16.1 °C
    Index of Refraction: 1.804
    Molar Refractivity: 52.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.37
    ACD/LogD (pH 5.5): 2.69
    ACD/BCF (pH 5.5): 64.82
    ACD/KOC (pH 5.5): 689.07
    ACD/LogD (pH 7.4): 2.64
    ACD/BCF (pH 7.4): 58.82
    ACD/KOC (pH 7.4): 625.28
    Polar Surface Area: 42 Å2
    Polarizability: 20.8±0.5 10-24cm3
    Surface Tension: 77.1±3.0 dyne/cm
    Molar Volume: 122.4±3.0 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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-006  (Modified Grain method)
    Subcooled liquid VP: 3.52E-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):  48.07
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  762.22 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.306E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -6.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.573
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6670
   Biowin2 (Non-Linear Model)     :   0.6471
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8253  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6036  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2581
   Biowin6 (MITI Non-Linear Model):   0.1628
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2635
 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):  0.00469 Pa (3.52E-005 mm Hg)
  Log Koa (Koawin est  ): 8.573
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000639 
       Octanol/air (Koa) model:  9.18E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0226 
       Mackay model           :  0.0486 
       Octanol/air (Koa) model:  0.00729 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.5000 E-12 cm3/molecule-sec
      Half-Life =     1.426 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.114 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0356 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.106E+004
      Log Koc:  4.044 

 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 = 1.104 (BCF = 12.71)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.326E+004  hours   (2219 days)
    Half-Life from Model Lake : 5.811E+005  hours   (2.421E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.72  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       0.239           34.2         1000       
   Water     20.5            360          1000       
   Soil      79.1            720          1000       
   Sediment  0.112           3.24e+003    0          
     Persistence Time: 697 hr

    Click to predict properties on the Chemicalize site


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