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Search term: KQEVEDHJIGSXDK-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | MFCD03416577 | C8H6N2O2

MFCD03416577

  • Molecular FormulaC8H6N2O2
  • Average mass162.145 Da
  • Monoisotopic mass162.042923 Da
  • ChemSpider ID109645

More details:






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

1,2,3-oxadiazolium, 2,5-dihydro-5-oxo-3-phenyl-, inner salt
1,2,3-Oxadiazolium, 5-hydroxy-3-phenyl-, inner salt [ACD/Index Name]
120-06-9 [RN]
3-Phenyl-1,2,3-oxadiazol-3-ium-5-olat [German] [ACD/IUPAC Name]
3-Phenyl-1,2,3-oxadiazol-3-ium-5-olate [ACD/IUPAC Name]
3-Phényl-1,2,3-oxadiazol-3-ium-5-olate [French] [ACD/IUPAC Name]
3-Phenylsydnone
3-Phenylsyndnone
5-OXO-3-PHENYL-4,5-DIHYDRO-1,2,3-OXADIAZOL-3-IUM-4-IDE
5-Oxo-3-phenyl-5H-1,2,3-oxadiazol-3-ium-2-ide
More...

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

AB-131/25126030 [DBID]
NSC 13797 [DBID]
ZINC00330107 [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) =  1.01
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  327.57  (Adapted Stein & Brown method)
        Melting Pt (deg C):  111.92  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.84E-005  (Modified Grain method)
        Subcooled liquid VP: 0.000132 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):  9154
           log Kow used: 1.01 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2.7816e+005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Phenols
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   8.73E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.315E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.01  (KowWin est)
      Log Kaw used:  -9.447  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.457
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9138
       Biowin2 (Non-Linear Model)     :   0.9677
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.9170  (weeks       )
       Biowin4 (Primary Survey Model) :   3.6569  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3403
       Biowin6 (MITI Non-Linear Model):   0.2738
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.5624
     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):  0.0176 Pa (0.000132 mm Hg)
      Log Koa (Koawin est  ): 10.457
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00017 
           Octanol/air (Koa) model:  0.00703 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00612 
           Mackay model           :  0.0135 
           Octanol/air (Koa) model:  0.36 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  71.8965 E-12 cm3/molecule-sec
          Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.785 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.00979 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  594.9
          Log Koc:  2.774 
    
     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 = 0.075 (BCF = 1.188)
           log Kow used: 1.01 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.73E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 8.567E+007  hours   (3.569E+006 days)
        Half-Life from Model Lake : 9.345E+008  hours   (3.894E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.89  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.80  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       0.000196        3.57         1000       
       Water     34.5            360          1000       
       Soil      65.4            720          1000       
       Sediment  0.0692          3.24e+003    0          
         Persistence Time: 610 hr
    
    
    
    
                        

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