ChemSpider 2D Image | 3-(2-Methyl-2-propanyl)-1,2,3-oxadiazol-3-ium-5-olate | C6H10N2O2

3-(2-Methyl-2-propanyl)-1,2,3-oxadiazol-3-ium-5-olate

  • Molecular FormulaC6H10N2O2
  • Average mass142.156 Da
  • Monoisotopic mass142.074234 Da
  • ChemSpider ID133474

More details:

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

1,2,3-Oxadiazolium, 3-(1,1-dimethylethyl)-5-hydroxy-, inner salt [ACD/Index Name]
3-(2-Methyl-2-propanyl)-1,2,3-oxadiazol-3-ium-5-olat [German] [ACD/IUPAC Name]
3-(2-Methyl-2-propanyl)-1,2,3-oxadiazol-3-ium-5-olate [ACD/IUPAC Name]
3-(2-Méthyl-2-propanyl)-1,2,3-oxadiazol-3-ium-5-olate [French] [ACD/IUPAC Name]
6939-25-9 [RN]
3-tert-butylsydnone
N-tert-Butylsydnone
Sydnone, 3-(1,1-dimethylethyl)-
Sydnone, 3-(1,1-dimethylethyl)- (9CI)
Sydnone, 3-tert-butyl-

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

BRN 4135081 [DBID]
NSC 56795 [DBID]

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

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: 2
#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) =  1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  254.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00343  (Modified Grain method)
    Subcooled liquid VP: 0.00874 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):  8436
       log Kow used: 1.15 (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 :   1.20E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.659E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.15  (KowWin est)
  Log Kaw used:  -5.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.459
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6113
   Biowin2 (Non-Linear Model)     :   0.5402
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7271  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5274  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4275
   Biowin6 (MITI Non-Linear Model):   0.3678
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2484
 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):  1.17 Pa (0.00874 mm Hg)
  Log Koa (Koawin est  ): 6.459
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.57E-006 
       Octanol/air (Koa) model:  7.06E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.3E-005 
       Mackay model           :  0.000206 
       Octanol/air (Koa) model:  5.65E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.0110 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.860 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000149 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  112.4
      Log Koc:  2.051 

 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 = 0.187 (BCF = 1.537)
       log Kow used: 1.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5839  hours   (243.3 days)
    Half-Life from Model Lake :  6.38E+004  hours   (2658 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.252           3.72         1000       
   Water     46.1            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 660 hr

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