ChemSpider 2D Image | 2,1,3-Benzoxadiazol-5-ol | C6H4N2O2

2,1,3-Benzoxadiazol-5-ol

  • Molecular FormulaC6H4N2O2
  • Average mass136.108 Da
  • Monoisotopic mass136.027283 Da
  • ChemSpider ID11499586

More details:

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

2,1,3-Benzoxadiazol-5-ol [ACD/Index Name] [ACD/IUPAC Name]
2,1,3-Benzoxadiazol-5-ol [German] [ACD/Index Name] [ACD/IUPAC Name]
2,1,3-Benzoxadiazol-5-ol [French] [ACD/Index Name] [ACD/IUPAC Name]
5-Hydroxy-2,1,3-benzoxadiazole
MFCD00173849 [MDL number]
"2,1,3-BENZOXADIAZOL-5-OL"
[768-09-2] [RN]
2,1,3-Benzodiazol-5-ol
2,1,3-Benzoxadiazol-5-ol, 5-Hydroxybenzofurazan
2,1,3-Benzoxadiazol-5-ol; 5-Hydroxybenzofurazan
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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: 278.2±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.8±3.0 kJ/mol
Flash Point: 122.1±25.1 °C
Index of Refraction: 1.680
Molar Refractivity: 34.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.95
ACD/LogD (pH 5.5): 1.19
ACD/BCF (pH 5.5): 4.69
ACD/KOC (pH 5.5): 104.63
ACD/LogD (pH 7.4): 0.77
ACD/BCF (pH 7.4): 1.79
ACD/KOC (pH 7.4): 40.02
Polar Surface Area: 59 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 74.9±3.0 dyne/cm
Molar Volume: 91.2±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) =  1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  270.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000859  (Modified Grain method)
    Subcooled liquid VP: 0.00362 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):  2.032e+004
       log Kow used: 1.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.8111e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.571E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (KowWin est)
  Log Kaw used:  -7.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.525
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7986
   Biowin2 (Non-Linear Model)     :   0.8792
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9548  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6911  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3961
   Biowin6 (MITI Non-Linear Model):   0.3647
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6305
 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):  0.483 Pa (0.00362 mm Hg)
  Log Koa (Koawin est  ): 8.525
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.22E-006 
       Octanol/air (Koa) model:  8.22E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000224 
       Mackay model           :  0.000497 
       Octanol/air (Koa) model:  0.00653 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.9705 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.834 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000361 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  174.9
      Log Koc:  2.243 

 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 = 0.392 (BCF = 2.466)
       log Kow used: 1.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.558E+005  hours   (1.482E+004 days)
    Half-Life from Model Lake : 3.881E+006  hours   (1.617E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.0339          1.67         1000       
   Water     31.6            360          1000       
   Soil      68.3            720          1000       
   Sediment  0.0722          3.24e+003    0          
     Persistence Time: 579 hr

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