ChemSpider 2D Image | 1,3,4-Oxadiazole | C2H2N2O

1,3,4-Oxadiazole

  • Molecular FormulaC2H2N2O
  • Average mass70.050 Da
  • Monoisotopic mass70.016716 Da
  • ChemSpider ID87937

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

1,3,4-Oxadiazol [German] [ACD/IUPAC Name]
1,3,4-Oxadiazole [ACD/Index Name] [ACD/IUPAC Name]
1,3,4-Oxadiazole [French] [ACD/Index Name] [ACD/IUPAC Name]
1-Oxa-3,4-diazacyclopentadiene
288-99-3 [RN]
"1,3,4-OXADIAZOLE"
[1,3,4]oxadiazole
[288-99-3]
1,3,4Oxadiazole
42834-01-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

20O2F20OUR [DBID]
NSC122449 [DBID]
UNII:20O2F20OUR [DBID]
UNII-20O2F20OUR [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 150.0±9.0 °C at 760 mmHg
Vapour Pressure: 5.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.1±3.0 kJ/mol
Flash Point: 62.4±12.7 °C
Index of Refraction: 1.416
Molar Refractivity: 14.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.74
ACD/LogD (pH 5.5): -0.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.19
ACD/LogD (pH 7.4): -0.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.19
Polar Surface Area: 39 Å2
Polarizability: 5.8±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 58.7±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) =  -1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  136.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -4.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.46  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.961e+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 :   2.86E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.876E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.07  (KowWin est)
  Log Kaw used:  -3.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.862
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7142
   Biowin2 (Non-Linear Model)     :   0.8823
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0444  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7467  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5202
   Biowin6 (MITI Non-Linear Model):   0.6778
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6452
 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):  917 Pa (6.88 mm Hg)
  Log Koa (Koawin est  ): 2.862
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.27E-009 
       Octanol/air (Koa) model:  1.79E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.18E-007 
       Mackay model           :  2.62E-007 
       Octanol/air (Koa) model:  1.43E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.0000 E-12 cm3/molecule-sec
      Half-Life =     2.674 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    32.088 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.9E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.724
      Log Koc:  0.988 

 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: -1.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      172.2  hours   (7.175 days)
    Half-Life from Model Lake :       1949  hours   (81.19 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.7             64.2         1000       
   Water     46.3            360          1000       
   Soil      48.9            720          1000       
   Sediment  0.0848          3.24e+003    0          
     Persistence Time: 357 hr




                    

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