ChemSpider 2D Image | 4,4,8,8-Tetramethoxy-4H,8H-[1,2,5]oxadiazolo[3,4-f][2,1,3]benzoxadiazole | C10H12N4O6

4,4,8,8-Tetramethoxy-4H,8H-[1,2,5]oxadiazolo[3,4-f][2,1,3]benzoxadiazole

  • Molecular FormulaC10H12N4O6
  • Average mass284.225 Da
  • Monoisotopic mass284.075684 Da
  • ChemSpider ID691804

More details:






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

4,4,8,8-Tetramethoxy-4H,8H-[1,2,5]oxadiazolo[3,4-f][2,1,3]benzoxadiazol [German] [ACD/IUPAC Name]
4,4,8,8-Tetramethoxy-4H,8H-[1,2,5]oxadiazolo[3,4-f][2,1,3]benzoxadiazole [ACD/IUPAC Name]
4,4,8,8-Tétraméthoxy-4H,8H-[1,2,5]oxadiazolo[3,4-f][2,1,3]benzoxadiazole [French] [ACD/IUPAC Name]
4H,8H-Benzo[1,2-c:4,5-c']bis[1,2,5]oxadiazole, 4,4,8,8-tetramethoxy- [ACD/Index Name]
200002-34-2 [RN]
4,4,8,8-tetramethoxy-[1,2,5]oxadiazolo[3,4-f][2,1,3]benzoxadiazole
4,4,8,8-tetramethoxy-4H,8H-benzo[1,2-c:4,5-c']bis[1,2,5]oxadiazole
4,4,8,8-Tetramethoxy-4H,8H-benzo[1,2-c;4,5-c']bis[1,2,5]oxadiazole

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

BAS 00318773 [DBID]
CBDivE_013724 [DBID]
ZINC00291845 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 373.7±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.7±3.0 kJ/mol
Flash Point: 179.8±30.7 °C
Index of Refraction: 1.546
Molar Refractivity: 60.3±0.4 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -1.88
ACD/LogD (pH 5.5): -0.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.66
ACD/LogD (pH 7.4): -0.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.66
Polar Surface Area: 115 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 70.0±5.0 dyne/cm
Molar Volume: 190.6±5.0 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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.03E-006  (Modified Grain method)
    Subcooled liquid VP: 9.92E-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):  86
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.622E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -12.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.366
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.1451
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1121  (months      )
   Biowin4 (Primary Survey Model) :   3.0918  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0093
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1797
 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):  0.0132 Pa (9.92E-005 mm Hg)
  Log Koa (Koawin est  ): 13.366
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000227 
       Octanol/air (Koa) model:  5.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00813 
       Mackay model           :  0.0178 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.3184 E-12 cm3/molecule-sec
      Half-Life =     0.945 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.340 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.013 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.324 (BCF = 2.11)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.387E+010  hours   (1.828E+009 days)
    Half-Life from Model Lake : 4.786E+011  hours   (1.994E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       2.21e-007       22.7         1000       
   Water     38.1            1.44e+003    1000       
   Soil      61.8            2.88e+003    1000       
   Sediment  0.0901          1.3e+004     0          
     Persistence Time: 1.4e+003 hr




                    

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