ChemSpider 2D Image | 1-{3-[(4-Methyl-1,2,5-oxadiazol-3-yl)amino]-3-oxopropyl}piperidinium | C11H19N4O2

1-{3-[(4-Methyl-1,2,5-oxadiazol-3-yl)amino]-3-oxopropyl}piperidinium

  • Molecular FormulaC11H19N4O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5298818

  • Charge - Charge

More details:

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

1-{3-[(4-Methyl-1,2,5-oxadiazol-3-yl)amino]-3-oxopropyl}piperidinium [ACD/IUPAC Name]
1-{3-[(4-Methyl-1,2,5-oxadiazol-3-yl)amino]-3-oxopropyl}piperidinium [German] [ACD/IUPAC Name]
1-{3-[(4-Méthyl-1,2,5-oxadiazol-3-yl)amino]-3-oxopropyl}pipéridinium [French] [ACD/IUPAC Name]
Piperidinium, 1-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)amino]-3-oxopropyl]- [ACD/Index Name]

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

ZINC00089346 [DBID]

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

No predicted properties have been calculated for this compound.

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95E-007  (Modified Grain method)
    Subcooled liquid VP: 8.32E-006 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):  2630
       log Kow used: 1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.1901e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.517E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (KowWin est)
  Log Kaw used:  -11.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.369
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6937
   Biowin2 (Non-Linear Model)     :   0.6616
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2887  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3528  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2839
   Biowin6 (MITI Non-Linear Model):   0.1236
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7265
 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):  0.00111 Pa (8.32E-006 mm Hg)
  Log Koa (Koawin est  ): 12.369
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0027 
       Octanol/air (Koa) model:  0.574 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.089 
       Mackay model           :  0.178 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.4810 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.984 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.133 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  122
      Log Koc:  2.086 

 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 = 0.218 (BCF = 1.653)
       log Kow used: 1.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.579E+009  hours   (2.325E+008 days)
    Half-Life from Model Lake : 6.086E+010  hours   (2.536E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       2.27e-006       1.97         1000       
   Water     38.2            900          1000       
   Soil      61.7            1.8e+003     1000       
   Sediment  0.0846          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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