ChemSpider 2D Image | 2-Methyl-1,3,4-oxadiazole | C3H4N2O

2-Methyl-1,3,4-oxadiazole

  • Molecular FormulaC3H4N2O
  • Average mass84.077 Da
  • Monoisotopic mass84.032364 Da
  • ChemSpider ID485451

More details:






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

1,3,4-Oxadiazole, 2-methyl- [ACD/Index Name]
2-Methyl-1,3,4-oxadiazol [German] [ACD/IUPAC Name]
2-Methyl-1,3,4-oxadiazole [ACD/IUPAC Name]
2-Méthyl-1,3,4-oxadiazole [French] [ACD/IUPAC Name]
3451-51-2 [RN]
"2-METHYL-1,3,4-OXADIAZOLE"
[3451-51-2] [RN]
2-methyl-[1,3,4]oxadiazole
2-Methyl[1,3,4]oxadiazole
2-methyl-1,3,4oxadiazole
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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

Density: 1.1±0.1 g/cm3
Boiling Point: 123.1±23.0 °C at 760 mmHg
Vapour Pressure: 16.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.6±3.0 kJ/mol
Flash Point: 35.0±16.6 °C
Index of Refraction: 1.435
Molar Refractivity: 19.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.48
ACD/LogD (pH 5.5): -0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 20.06
ACD/LogD (pH 7.4): -0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 20.06
Polar Surface Area: 39 Å2
Polarizability: 7.8±0.5 10-24cm3
Surface Tension: 38.9±3.0 dyne/cm
Molar Volume: 75.0±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) =  -0.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  158.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.567e+005
       log Kow used: -0.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4922e+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 :   3.16E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.312E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.52  (KowWin est)
  Log Kaw used:  -3.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.369
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7622
   Biowin2 (Non-Linear Model)     :   0.9162
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9385  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6579  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5117
   Biowin6 (MITI Non-Linear Model):   0.6285
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3689
 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):  325 Pa (2.44 mm Hg)
  Log Koa (Koawin est  ): 3.369
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.22E-009 
       Octanol/air (Koa) model:  5.74E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.33E-007 
       Mackay model           :  7.38E-007 
       Octanol/air (Koa) model:  4.59E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.5784 E-12 cm3/molecule-sec
      Half-Life =     1.011 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.133 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.35E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.75
      Log Koc:  1.197 

 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: -0.52 (estimated)

 Volatilization from Water:
    Henry LC:  3.16E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      170.8  hours   (7.118 days)
    Half-Life from Model Lake :       1940  hours   (80.85 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.73            24.3         1000       
   Water     47.3            360          1000       
   Soil      49.9            720          1000       
   Sediment  0.0868          3.24e+003    0          
     Persistence Time: 343 hr




                    

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