ChemSpider 2D Image | 1-(1,3,4-Thiadiazol-2-yl)piperazine | C6H10N4S

1-(1,3,4-Thiadiazol-2-yl)piperazine

  • Molecular FormulaC6H10N4S
  • Average mass170.235 Da
  • Monoisotopic mass170.062622 Da
  • ChemSpider ID14889202

More details:

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

1-(1,3,4-Thiadiazol-2-yl)piperazin [German] [ACD/IUPAC Name]
1-(1,3,4-Thiadiazol-2-yl)piperazine [ACD/IUPAC Name]
1-(1,3,4-Thiadiazol-2-yl)pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-(1,3,4-thiadiazol-2-yl)- [ACD/Index Name]
2-(piperazin-1-yl)-1,3,4-thiadiazole
72396-58-8 [RN]
MFCD19664114

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 299.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.0±3.0 kJ/mol
    Flash Point: 135.1±30.1 °C
    Index of Refraction: 1.578
    Molar Refractivity: 44.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.85
    ACD/LogD (pH 5.5): -2.54
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.82
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.66
    Polar Surface Area: 69 Å2
    Polarizability: 17.6±0.5 10-24cm3
    Surface Tension: 55.6±3.0 dyne/cm
    Molar Volume: 133.7±3.0 cm3

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

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.4E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000453 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: -0.31 (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 :   3.28E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.855E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.31  (KowWin est)
  Log Kaw used:  -9.873  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.563
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6151
   Biowin2 (Non-Linear Model)     :   0.3725
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5926  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3574  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2413
   Biowin6 (MITI Non-Linear Model):   0.0797
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6370
 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):  0.0604 Pa (0.000453 mm Hg)
  Log Koa (Koawin est  ): 9.563
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.97E-005 
       Octanol/air (Koa) model:  0.000897 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00179 
       Mackay model           :  0.00396 
       Octanol/air (Koa) model:  0.067 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.3497 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.811 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00287 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.55
      Log Koc:  1.291 

 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: -0.31 (estimated)

 Volatilization from Water:
    Henry LC:  3.28E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.329E+008  hours   (9.704E+006 days)
    Half-Life from Model Lake : 2.541E+009  hours   (1.059E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.59e-005       1.62         1000       
   Water     46.1            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 977 hr

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