ChemSpider 2D Image | 3-Methyl-1,2,3-oxadiazol-3-ium-5-olate | C3H4N2O2

3-Methyl-1,2,3-oxadiazol-3-ium-5-olate

  • Molecular FormulaC3H4N2O2
  • Average mass100.076 Da
  • Monoisotopic mass100.027275 Da
  • ChemSpider ID455643

More details:






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

1,2,3-Oxadiazolium, 5-hydroxy-3-methyl-, inner salt [ACD/Index Name]
3-Methyl-1,2,3-oxadiazol-3-ium-5-olat [German] [ACD/IUPAC Name]
3-Methyl-1,2,3-oxadiazol-3-ium-5-olate [ACD/IUPAC Name]
3-Méthyl-1,2,3-oxadiazol-3-ium-5-olate [French] [ACD/IUPAC Name]
04/12/39
04/12/6939
12/4/6939
2014424-43-0 [RN]
3-methyl-3H-1λ4,2,3-oxadiazol-1-ylium-5-olate
3-Methyl-5-oxo-4,5-dihydro-1,2,3-oxadiazol-3-ium-4-ide
More...

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

ZINC05023357 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 53 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  217.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  43.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0443  (Modified Grain method)
    Subcooled liquid VP: 0.0649 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):  1.756e+005
       log Kow used: -0.21 (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:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.12E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.356E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.21  (KowWin est)
  Log Kaw used:  -5.679  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.469
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8152
   Biowin2 (Non-Linear Model)     :   0.9229
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0322  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7416  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4843
   Biowin6 (MITI Non-Linear Model):   0.5586
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7418
 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):  8.65 Pa (0.0649 mm Hg)
  Log Koa (Koawin est  ): 5.469
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.47E-007 
       Octanol/air (Koa) model:  7.23E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.25E-005 
       Mackay model           :  2.77E-005 
       Octanol/air (Koa) model:  5.78E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.6451 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.870 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.01E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.51
      Log Koc:  1.407 

 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: -0.21 (estimated)

 Volatilization from Water:
    Henry LC:  5.12E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.15E+004  hours   (479.1 days)
    Half-Life from Model Lake : 1.255E+005  hours   (5230 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       0.365           3.74         1000       
   Water     45              360          1000       
   Soil      54.6            720          1000       
   Sediment  0.0828          3.24e+003    0          
     Persistence Time: 391 hr




                    

Click to predict properties on the Chemicalize site






Advertisement