ChemSpider 2D Image | 5,5'-Dimethyl-3,3'-bi-1,2,4-oxadiazole | C6H6N4O2

5,5'-Dimethyl-3,3'-bi-1,2,4-oxadiazole

  • Molecular FormulaC6H6N4O2
  • Average mass166.137 Da
  • Monoisotopic mass166.049072 Da
  • ChemSpider ID581235

More details:






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

3,3'-Bi-1,2,4-oxadiazole, 5,5'-dimethyl- [ACD/Index Name]
5,5'-Dimethyl-3,3'-bi-1,2,4-oxadiazol [German] [ACD/IUPAC Name]
5,5'-Dimethyl-3,3'-bi-1,2,4-oxadiazole [ACD/IUPAC Name]
5,5'-Diméthyl-3,3'-bi-1,2,4-oxadiazole [French] [ACD/IUPAC Name]
3,3'-Bis(5-methyl-1,2,4-oxadiazole)
5,5-dimethyl-[3,3]bi[[1,2,4]oxadiazolyl]
5,5'-Dimethyl-[3,3']bi[[1,2,4]oxadiazolyl]
5-methyl-3-(5-methyl(1,2,4-oxadiazol-3-yl))-1,2,4-oxadiazole
5-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2,4-oxadiazole
89580-17-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00001437 [DBID]
CDS1_000150 [DBID]
DivK1c_001190 [DBID]
EU-0051302 [DBID]
Maybridge1_002438 [DBID]
ZINC00027765 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 323.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.3±3.0 kJ/mol
Flash Point: 161.5±17.1 °C
Index of Refraction: 1.508
Molar Refractivity: 37.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.14
ACD/LogD (pH 5.5): 0.37
ACD/BCF (pH 5.5): 1.13
ACD/KOC (pH 5.5): 37.94
ACD/LogD (pH 7.4): 0.37
ACD/BCF (pH 7.4): 1.13
ACD/KOC (pH 7.4): 37.94
Polar Surface Area: 78 Å2
Polarizability: 14.9±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 125.8±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) =  0.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  278.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00108  (Modified Grain method)
    Subcooled liquid VP: 0.00591 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):  1706
       log Kow used: 0.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2127e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.56E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.384E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.31  (KowWin est)
  Log Kaw used:  -6.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7778
   Biowin2 (Non-Linear Model)     :   0.8586
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6823  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4710  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3008
   Biowin6 (MITI Non-Linear Model):   0.1603
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0925
 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):  0.788 Pa (0.00591 mm Hg)
  Log Koa (Koawin est  ): 6.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.81E-006 
       Octanol/air (Koa) model:  1.28E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000137 
       Mackay model           :  0.000304 
       Octanol/air (Koa) model:  0.000103 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.2720 E-12 cm3/molecule-sec
      Half-Life =     1.293 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.516 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000221 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  56.63
      Log Koc:  1.753 

 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: 0.31 (estimated)

 Volatilization from Water:
    Henry LC:  9.56E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.894E+004  hours   (3289 days)
    Half-Life from Model Lake : 8.613E+005  hours   (3.589E+004 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       0.125           31           1000       
   Water     45.6            900          1000       
   Soil      54.2            1.8e+003     1000       
   Sediment  0.0894          8.1e+003     0          
     Persistence Time: 946 hr




                    

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