ChemSpider 2D Image | 2,1,3-Benzoxadiazole-4,5-diyl diacetate | C10H8N2O5

2,1,3-Benzoxadiazole-4,5-diyl diacetate

  • Molecular FormulaC10H8N2O5
  • Average mass236.181 Da
  • Monoisotopic mass236.043320 Da
  • ChemSpider ID798828

More details:

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

2,1,3-Benzoxadiazol-4,5-diyl-diacetat [German] [ACD/IUPAC Name]
2,1,3-Benzoxadiazole-4,5-diol, diacetate (ester) [ACD/Index Name]
2,1,3-Benzoxadiazole-4,5-diyl diacetate [ACD/IUPAC Name]
Diacétate de 2,1,3-benzoxadiazole-4,5-diyle [French] [ACD/IUPAC Name]
(4-acetyloxy-2,1,3-benzoxadiazol-5-yl) acetate
352647-50-8 [RN]
benzo[c][1,2,5]oxadiazole-4,5-diyl diacetate
c10h8n2o5

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

ZINC00500014 [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: 364.4±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.1±3.0 kJ/mol
    Flash Point: 174.2±30.7 °C
    Index of Refraction: 1.572
    Molar Refractivity: 55.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.01
    ACD/LogD (pH 5.5): 0.71
    ACD/BCF (pH 5.5): 2.05
    ACD/KOC (pH 5.5): 58.22
    ACD/LogD (pH 7.4): 0.71
    ACD/BCF (pH 7.4): 2.05
    ACD/KOC (pH 7.4): 58.22
    Polar Surface Area: 92 Å2
    Polarizability: 21.9±0.5 10-24cm3
    Surface Tension: 54.4±3.0 dyne/cm
    Molar Volume: 168.0±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  329.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.7E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000406 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):  864.2
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52438 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.769E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -6.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.732
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9835
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9577  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9649  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7142
   Biowin6 (MITI Non-Linear Model):   0.7066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8298
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0541 Pa (0.000406 mm Hg)
  Log Koa (Koawin est  ): 8.732
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.54E-005 
       Octanol/air (Koa) model:  0.000132 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.002 
       Mackay model           :  0.00441 
       Octanol/air (Koa) model:  0.0105 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.9021 E-12 cm3/molecule-sec
      Half-Life =     1.550 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.596 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00321 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.6
      Log Koc:  1.334 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.612E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.072  days   
  Kb Half-Life at pH 7:      30.715  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.664 (BCF = 4.617)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.37E+005  hours   (1.404E+004 days)
    Half-Life from Model Lake : 3.677E+006  hours   (1.532E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       0.0524          37.2         1000       
   Water     25.7            360          1000       
   Soil      74.1            720          1000       
   Sediment  0.0731          3.24e+003    0          
     Persistence Time: 675 hr

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