ChemSpider 2D Image | {3-[(2R,6S)-2,6-Dimethyl-1-piperidinyl]-1,2,3-oxadiazol-3-ium-5(4H)-ylidene}azanide | C9H16N4O

{3-[(2R,6S)-2,6-Dimethyl-1-piperidinyl]-1,2,3-oxadiazol-3-ium-5(4H)-ylidene}azanide

  • Molecular FormulaC9H16N4O
  • Average mass196.249 Da
  • Monoisotopic mass196.132416 Da
  • ChemSpider ID65041
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

{3-[(2R,6S)-2,6-Dimethyl-1-piperidinyl]-1,2,3-oxadiazol-3-ium-5(4H)-yliden}azanid [German] [ACD/IUPAC Name]
{3-[(2R,6S)-2,6-Dimethyl-1-piperidinyl]-1,2,3-oxadiazol-3-ium-5(4H)-ylidene}azanide [ACD/IUPAC Name]
{3-[(2R,6S)-2,6-Diméthyl-1-pipéridinyl]-1,2,3-oxadiazol-3-ium-5(4H)-ylidène}azanide [French] [ACD/IUPAC Name]
{3-[(2r,6s)-2,6-dimethylpiperidin-1-yl]-1,2,3-oxadiazol-3-ium-5(4h)-ylidene}azanide
1,2,3-Oxadiazolium, 3-[(2R,6S)-2,6-dimethyl-1-piperidinyl]-4,5-dihydro-5-imino-, inner salt [ACD/Index Name]
137500-42-6 [RN]
3-(cis-2,6-Dimethylpiperidino)sydnone imine
3-(cis-2,6-dimethylpiperidino)sydnonimine
C 87-3754
Darsidomine [INN]
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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: 5
#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: 28 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) =  -2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.37E-009  (Modified Grain method)
    Subcooled liquid VP: 2.63E-007 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):  1e+006
       log Kow used: -2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1110.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.134E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.96  (KowWin est)
  Log Kaw used:  -13.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.195
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6536
   Biowin2 (Non-Linear Model)     :   0.5517
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7632  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5631  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2206
   Biowin6 (MITI Non-Linear Model):   0.1008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1619
 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):  3.51E-005 Pa (2.63E-007 mm Hg)
  Log Koa (Koawin est  ): 10.195
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0856 
       Octanol/air (Koa) model:  0.00385 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.756 
       Mackay model           :  0.873 
       Octanol/air (Koa) model:  0.235 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.7948 E-12 cm3/molecule-sec
      Half-Life =     0.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.300 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.814 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  794.5
      Log Koc:  2.900 

 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: -2.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.809E+011  hours   (2.004E+010 days)
    Half-Life from Model Lake : 5.246E+012  hours   (2.186E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.16e-007       4.6          1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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