ChemSpider 2D Image | 3-Phenyl-5-piperazino-1,2,4-thiadiazole | C12H14N4S

3-Phenyl-5-piperazino-1,2,4-thiadiazole

  • Molecular FormulaC12H14N4S
  • Average mass246.331 Da
  • Monoisotopic mass246.093918 Da
  • ChemSpider ID2058036

More details:

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

1-(3-Phenyl-1,2,4-thiadiazol-5-yl)piperazin [German] [ACD/IUPAC Name]
1-(3-Phenyl-1,2,4-thiadiazol-5-yl)piperazine [ACD/IUPAC Name]
1-(3-Phényl-1,2,4-thiadiazol-5-yl)pipérazine [French] [ACD/IUPAC Name]
306935-14-8 [RN]
3-Phenyl-5-(piperazin-1-yl)-1,2,4-thiadiazole
3-Phenyl-5-piperazino-1,2,4-thiadiazole
MFCD00115115 [MDL number]
Piperazine, 1-(3-phenyl-1,2,4-thiadiazol-5-yl)- [ACD/Index Name]
[306935-14-8] [RN]
1-(3-Phenyl-[1,2,4]thiadiazol-5-yl)-piperazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge1_003948 [DBID]
SDCCGMLS-0066110.P001 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 415.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.9±3.0 kJ/mol
    Flash Point: 205.3±31.5 °C
    Index of Refraction: 1.610
    Molar Refractivity: 69.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.59
    ACD/LogD (pH 5.5): -0.60
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.08
    ACD/BCF (pH 7.4): 2.28
    ACD/KOC (pH 7.4): 32.95
    Polar Surface Area: 69 Å2
    Polarizability: 27.3±0.5 10-24cm3
    Surface Tension: 53.1±3.0 dyne/cm
    Molar Volume: 198.9±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-007  (Modified Grain method)
    Subcooled liquid VP: 8.24E-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):  2090
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6125e+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 :   2.86E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.513E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -9.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.372
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7069
   Biowin2 (Non-Linear Model)     :   0.5491
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4465  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2525  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0478
   Biowin6 (MITI Non-Linear Model):   0.0153
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8005
 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):  0.0011 Pa (8.24E-006 mm Hg)
  Log Koa (Koawin est  ): 12.372
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00273 
       Octanol/air (Koa) model:  0.578 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0898 
       Mackay model           :  0.179 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.8235 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.169 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.135 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  738.7
      Log Koc:  2.868 

 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 = 1.177 (BCF = 15.04)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.213E+008  hours   (1.339E+007 days)
    Half-Life from Model Lake : 3.505E+009  hours   (1.46E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       2.7e-005        2.34         1000       
   Water     16.6            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  0.123           8.1e+003     0          
     Persistence Time: 1.63e+003 hr

    Click to predict properties on the Chemicalize site


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