ChemSpider 2D Image | 4,4'-(1,4-Piperazinediyl)bis(3-methyl-1,2,5-oxadiazol-2(5H)-olate) | C10H16N6O4

4,4'-(1,4-Piperazinediyl)bis(3-methyl-1,2,5-oxadiazol-2(5H)-olate)

  • Molecular FormulaC10H16N6O4
  • Average mass284.273 Da
  • Monoisotopic mass284.124390 Da
  • ChemSpider ID2332716

  • Charge - Charge

More details:

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

4,4'-(1,4-Piperazindiyl)bis(3-methyl-1,2,5-oxadiazol-2(5H)-olat) [German] [ACD/IUPAC Name]
4,4'-(1,4-Piperazinediyl)bis(3-methyl-1,2,5-oxadiazol-2(5H)-olate) [ACD/IUPAC Name]
4,4'-(1,4-Pipérazinediyl)bis(3-méthyl-1,2,5-oxadiazol-2(5H)-olate) [French] [ACD/IUPAC Name]
Piperazine, 1,4-bis(2,5-dihydro-5-hydroxy-4-methyl-1,2,5-oxadiazol-3-yl)-, ion(2-) [ACD/Index Name]
1,4-Bis(methylfurazanyl)piperazine N(sup 1),N(sup 4)-dioxide
150012-67-2 [RN]
Piperazine, 1,4-bis(methylfurazanyl)-, N(sup 1),N(sup 4)-dioxide

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

Density:
Boiling Point: 439.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 80.4±6.0 kJ/mol
Flash Point: 219.9±31.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 1.70
ACD/LogD (pH 5.5): -2.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.85
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 102 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) =  -6.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.87E-015  (Modified Grain method)
    Subcooled liquid VP: 8.13E-013 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: -6.90 (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:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.33E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.458E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -6.90  (KowWin est)
  Log Kaw used:  -18.419  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.519
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2007
   Biowin2 (Non-Linear Model)     :   0.0041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0569  (months      )
   Biowin4 (Primary Survey Model) :   2.8587  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2295
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9528
 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):  1.08E-010 Pa (8.13E-013 mm Hg)
  Log Koa (Koawin est  ): 11.519
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.77E+004 
       Octanol/air (Koa) model:  0.0811 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.866 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 480.5281 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.026 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.237500 E-17 cm3/molecule-sec
      Half-Life =     0.354 Days (at 7E11 mol/cm3)
      Half-Life =      8.495 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.465E+004
      Log Koc:  4.166 

 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: -6.90 (estimated)

 Volatilization from Water:
    Henry LC:  9.33E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.062E+017  hours   (4.424E+015 days)
    Half-Life from Model Lake : 1.158E+018  hours   (4.826E+016 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       1.9e-007        0.503        1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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