ChemSpider 2D Image | 1,1'-(1,4-Piperazinediyl)bis[2-(2-pyridinylsulfanyl)ethanone] | C18H20N4O2S2

1,1'-(1,4-Piperazinediyl)bis[2-(2-pyridinylsulfanyl)ethanone]

  • Molecular FormulaC18H20N4O2S2
  • Average mass388.507 Da
  • Monoisotopic mass388.102753 Da
  • ChemSpider ID561938

More details:

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

1,1'-(1,4-Piperazindiyl)bis[2-(2-pyridinylsulfanyl)ethanon] [German] [ACD/IUPAC Name]
1,1'-(1,4-Piperazinediyl)bis[2-(2-pyridinylsulfanyl)ethanone] [ACD/IUPAC Name]
1,1'-(1,4-Pipérazinediyl)bis[2-(2-pyridinylsulfanyl)éthanone] [French] [ACD/IUPAC Name]
1,1'-piperazine-1,4-diylbis[2-(pyridin-2-ylsulfanyl)ethanone]
2-(Pyridin-2-ylsulfanyl)-1-{4-[2-(pyridin-2-ylsulfanyl)-acetyl]-piperazin-1-yl}-ethanone
Ethanone, 1,1'-(1,4-piperazinediyl)bis[2-(2-pyridinylthio)- [ACD/Index Name]
1,4-bis[(2-pyridinylthio)acetyl]piperazine
1,4-bis[(pyridin-2-ylthio)acetyl]piperazine
2-(2-pyridylthio)-1-[4-(2-(2-pyridylthio)acetyl)piperazinyl]ethan-1-one
2-(pyridin-2-ylsulfanyl)-1-{4-[2-(pyridin-2-ylsulfanyl)acetyl]piperazin-1-yl}ethan-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-205/12908146 [DBID]
BAS 03818042 [DBID]
ChemDiv1_011678 [DBID]
MLS000029570 [DBID]
SMR000012593 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 648.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.6±3.0 kJ/mol
    Flash Point: 345.8±31.5 °C
    Index of Refraction: 1.675
    Molar Refractivity: 106.1±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.41
    ACD/LogD (pH 5.5): 1.48
    ACD/BCF (pH 5.5): 7.89
    ACD/KOC (pH 5.5): 152.48
    ACD/LogD (pH 7.4): 1.48
    ACD/BCF (pH 7.4): 7.91
    ACD/KOC (pH 7.4): 152.90
    Polar Surface Area: 117 Å2
    Polarizability: 42.1±0.5 10-24cm3
    Surface Tension: 73.6±5.0 dyne/cm
    Molar Volume: 282.5±5.0 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) =  0.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.11E-012  (Modified Grain method)
    Subcooled liquid VP: 8.68E-010 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):  1042
       log Kow used: 0.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15685 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.32E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.016E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.63  (KowWin est)
  Log Kaw used:  -16.753  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.383
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6737
   Biowin2 (Non-Linear Model)     :   0.4009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8039  (months      )
   Biowin4 (Primary Survey Model) :   3.6606  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0139
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2090
 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):  1.16E-007 Pa (8.68E-010 mm Hg)
  Log Koa (Koawin est  ): 17.383
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25.9 
       Octanol/air (Koa) model:  5.93E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.5392 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.989 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.853E+005
      Log Koc:  5.268 

 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: 0.63 (estimated)

 Volatilization from Water:
    Henry LC:  4.32E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.671E+015  hours   (1.113E+014 days)
    Half-Life from Model Lake : 2.914E+016  hours   (1.214E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       7.89e-009       3.98         1000       
   Water     46.6            1.44e+003    1000       
   Soil      53.3            2.88e+003    1000       
   Sediment  0.0944          1.3e+004     0          
     Persistence Time: 1.22e+003 hr

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