ChemSpider 2D Image | 5,7-Dihydroimidazo[4,5-f]benzotriazol-6(1H)-one | C7H5N5O

5,7-Dihydroimidazo[4,5-f]benzotriazol-6(1H)-one

  • Molecular FormulaC7H5N5O
  • Average mass175.148 Da
  • Monoisotopic mass175.049408 Da
  • ChemSpider ID12977363

More details:

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

313527-23-0 [RN]
5,7-dihydroimidazo[4',5':4,5]benzo[1,2-d][1,2,3]triazol-6(1H)-one
5,7-Dihydroimidazo[4,5-f]benzotriazol-6(1H)-on [German] [ACD/IUPAC Name]
5,7-Dihydroimidazo[4,5-f]benzotriazol-6(1H)-one [ACD/IUPAC Name]
5,7-Dihydroimidazo[4,5-f]benzotriazol-6(1H)-one [French] [ACD/IUPAC Name]
Imidazo[4,5-f]-1,2,3-benzotriazol-6(1H)-one, 5,7-dihydro- [ACD/Index Name]
1,7-dihydroimidazo[4',5':4,5]benzo[1,2-d][1,2,3]triazol-6-ol
2,3-dihydro-1H-imidazo[4,5-f]benzotriazol-6-one
4,5,6,10,12-pentaazatricyclo[7.3.0.0?,?]dodeca-1,3(7),4,8-tetraen-11-one
4,5,6,10,12-pentaazatricyclo[7.3.0.0³,?]dodeca-1,3(7),4,8,11-pentaen-11-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3498/0148327 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 343.3±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.7±3.0 kJ/mol
    Flash Point: 161.4±19.3 °C
    Index of Refraction: 1.781
    Molar Refractivity: 44.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.24
    ACD/LogD (pH 5.5): 0.40
    ACD/BCF (pH 5.5): 1.18
    ACD/KOC (pH 5.5): 39.14
    ACD/LogD (pH 7.4): 0.38
    ACD/BCF (pH 7.4): 1.12
    ACD/KOC (pH 7.4): 37.23
    Polar Surface Area: 83 Å2
    Polarizability: 17.6±0.5 10-24cm3
    Surface Tension: 95.7±3.0 dyne/cm
    Molar Volume: 106.0±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) =  0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.99E-008  (Modified Grain method)
    Subcooled liquid VP: 2.25E-006 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):  2.763e+004
       log Kow used: 0.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2468.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.996E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.38  (KowWin est)
  Log Kaw used:  -12.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.632
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6642
   Biowin2 (Non-Linear Model)     :   0.6275
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8121  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5950  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2075
   Biowin6 (MITI Non-Linear Model):   0.0919
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6452
 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):  0.0003 Pa (2.25E-006 mm Hg)
  Log Koa (Koawin est  ): 12.632
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.01 
       Octanol/air (Koa) model:  1.05 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.265 
       Mackay model           :  0.444 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.8426 E-12 cm3/molecule-sec
      Half-Life =     0.298 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.581 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.355 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1162
      Log Koc:  3.065 

 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: 0.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.656E+010  hours   (2.357E+009 days)
    Half-Life from Model Lake :  6.17E+011  hours   (2.571E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       4.69e-007       7.16         1000       
   Water     37.8            360          1000       
   Soil      62.2            720          1000       
   Sediment  0.0706          3.24e+003    0          
     Persistence Time: 587 hr

    Click to predict properties on the Chemicalize site


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