ChemSpider 2D Image | 2-Ethyl-1,3,4-oxadiazole | C4H6N2O

2-Ethyl-1,3,4-oxadiazole

  • Molecular FormulaC4H6N2O
  • Average mass98.103 Da
  • Monoisotopic mass98.048012 Da
  • ChemSpider ID13910969

More details:

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

1,3,4-Oxadiazole, 2-ethyl- [ACD/Index Name]
13148-61-3 [RN]
2-Ethyl-1,3,4-oxadiazol [German] [ACD/IUPAC Name]
2-Ethyl-1,3,4-oxadiazole [ACD/IUPAC Name]
2-Éthyl-1,3,4-oxadiazole [French] [ACD/IUPAC Name]
"2-ETHYL-1,3,4-OXADIAZOLE"|"2-ETHYL-1,3,4-OXADIAZOLE"
[13148-61-3] [RN]
'13148-61-3 [EINECS]
2-ethyl-[1,3,4]oxadiazole
MFCD09755521 [MDL number]

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

CCRIS 4693 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 143.1±23.0 °C at 760 mmHg
    Vapour Pressure: 6.8±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 36.5±3.0 kJ/mol
    Flash Point: 43.0±16.6 °C
    Index of Refraction: 1.444
    Molar Refractivity: 24.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.05
    ACD/LogD (pH 5.5): 0.30
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 34.70
    ACD/LogD (pH 7.4): 0.30
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 34.70
    Polar Surface Area: 39 Å2
    Polarizability: 9.6±0.5 10-24cm3
    Surface Tension: 37.3±3.0 dyne/cm
    Molar Volume: 91.5±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) =  -0.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  179.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.865  (Modified Grain method)
    Subcooled liquid VP: 0.882 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):  1.253e+005
       log Kow used: -0.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  84444 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.19E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.912E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.03  (KowWin est)
  Log Kaw used:  -3.766  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.736
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7555
   Biowin2 (Non-Linear Model)     :   0.8996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9075  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6377  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3732
   Biowin6 (MITI Non-Linear Model):   0.4276
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5393
 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):  118 Pa (0.882 mm Hg)
  Log Koa (Koawin est  ): 3.736
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.55E-008 
       Octanol/air (Koa) model:  1.34E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.21E-007 
       Mackay model           :  2.04E-006 
       Octanol/air (Koa) model:  1.07E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.0407 E-12 cm3/molecule-sec
      Half-Life =     0.969 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.625 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.48E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  30.43
      Log Koc:  1.483 

 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: -0.03 (estimated)

 Volatilization from Water:
    Henry LC:  4.19E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      139.4  hours   (5.809 days)
    Half-Life from Model Lake :       1604  hours   (66.83 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.7             23.3         1000       
   Water     47.1            360          1000       
   Soil      50.1            720          1000       
   Sediment  0.0869          3.24e+003    0          
     Persistence Time: 341 hr

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