ChemSpider 2D Image | feprosidnine | C11H13N3O

feprosidnine

  • Molecular FormulaC11H13N3O
  • Average mass203.240 Da
  • Monoisotopic mass203.105865 Da
  • ChemSpider ID65073

More details:






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

[3-(1-Phenyl-2-propanyl)-1,2,3-oxadiazol-3-ium-5-yl]azanid [German] [ACD/IUPAC Name]
[3-(1-Phenyl-2-propanyl)-1,2,3-oxadiazol-3-ium-5-yl]azanide [ACD/IUPAC Name]
[3-(1-Phényl-2-propanyl)-1,2,3-oxadiazol-3-ium-5-yl]azanide [French] [ACD/IUPAC Name]
[3-(1-Phenylpropan-2-yl)-1,2,3-oxadiazol-3-ium-5-yl]azanide
1,2,3-Oxadiazolium, 5-amino-3-(1-methyl-2-phenylethyl)-, inner salt [ACD/Index Name]
1G4W8NR1PT
22293-47-6 [RN]
3-(1-Methyl-2-phenylethyl)sydnone Imine
3-(a-Methylphenethyl)sydnone Imine
3-(α-Methylphenethyl)sydnone imine
More...

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

4713 [DBID]
GZW1H9JX8Q [DBID]
R44P7KUT57 [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: 2
    #Freely Rotating Bonds: 4
    #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: 30 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) =  1.97
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  357.05  (Adapted Stein & Brown method)
        Melting Pt (deg C):  125.54  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.93E-006  (Modified Grain method)
        Subcooled liquid VP: 8.98E-005 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):  866.1
           log Kow used: 1.97 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  5917.5 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aromatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.47E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.771E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.97  (KowWin est)
      Log Kaw used:  -5.996  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  7.966
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5993
       Biowin2 (Non-Linear Model)     :   0.6405
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5600  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3810  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1099
       Biowin6 (MITI Non-Linear Model):   0.0166
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.1633
     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):  0.012 Pa (8.98E-005 mm Hg)
      Log Koa (Koawin est  ): 7.966
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000251 
           Octanol/air (Koa) model:  2.27E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00897 
           Mackay model           :  0.0197 
           Octanol/air (Koa) model:  0.00181 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 203.7023 E-12 cm3/molecule-sec
          Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.630 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0143 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  547.7
          Log Koc:  2.739 
    
     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 = 0.816 (BCF = 6.549)
           log Kow used: 1.97 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.47E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.388E+004  hours   (1412 days)
        Half-Life from Model Lake : 3.697E+005  hours   (1.54E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.22  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.12  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       0.0577          1.26         1000       
       Water     29.5            900          1000       
       Soil      70.3            1.8e+003     1000       
       Sediment  0.11            8.1e+003     0          
         Persistence Time: 896 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement