ChemSpider 2D Image | MFCD01729803 | C12H22N4S4

MFCD01729803

  • Molecular FormulaC12H22N4S4
  • Average mass350.590 Da
  • Monoisotopic mass350.072723 Da
  • ChemSpider ID27920

More details:

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

20231-01-0 [RN]
4-methylpiperazine-1-carbothioic dithioperoxyanhydride
Bis(4-methyl-1-piperazinyl)dithioperoxyanhydrid [German] [ACD/IUPAC Name]
Bis(4-methyl-1-piperazinyl)dithioperoxyanhydride [ACD/IUPAC Name]
Bis(4-méthyl-1-pipérazinyl)dithioperoxyanhydride [French] [ACD/IUPAC Name]
BIS(4-METHYL-1-PIPERAZINYLTHIOCARBONYL) DISULFIDE
MFCD01729803
(4-methylpiperazine-1-carbothioyl)sulfanyl 4-methylpiperazine-1-carbodithioate
(4-methylpiperazinyl){[(4-methylpiperazinyl)thioxomethyl]disulfanyl}methane-1-thione
1-methyl-4-(N-N-4-methylpiperazine-1-carbothioyldisulfanylcarbothioyl)piperazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0893745 [DBID]
Ewp 815 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 450.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.9±3.0 kJ/mol
    Flash Point: 226.3±31.5 °C
    Index of Refraction: 1.674
    Molar Refractivity: 98.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.54
    ACD/LogD (pH 5.5): 0.08
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.26
    ACD/LogD (pH 7.4): 1.75
    ACD/BCF (pH 7.4): 12.20
    ACD/KOC (pH 7.4): 199.20
    Polar Surface Area: 128 Å2
    Polarizability: 38.9±0.5 10-24cm3
    Surface Tension: 69.2±3.0 dyne/cm
    Molar Volume: 261.8±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) =  0.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.37E-009  (Modified Grain method)
    Subcooled liquid VP: 3.11E-007 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):  1.125e+004
       log Kow used: 0.87 (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 :   2.26E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.202E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.87  (KowWin est)
  Log Kaw used:  -10.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.904
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1701
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9148  (months      )
   Biowin4 (Primary Survey Model) :   2.7659  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3419
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4329
 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):  4.15E-005 Pa (3.11E-007 mm Hg)
  Log Koa (Koawin est  ): 10.904
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0723 
       Octanol/air (Koa) model:  0.0197 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.723 
       Mackay model           :  0.853 
       Octanol/air (Koa) model:  0.612 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 577.0018 E-12 cm3/molecule-sec
      Half-Life =     0.019 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.347 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.788 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  183.4
      Log Koc:  2.263 

 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: 0.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.851E+008  hours   (2.021E+007 days)
    Half-Life from Model Lake : 5.292E+009  hours   (2.205E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.000114        0.445        1000       
   Water     44.7            1.44e+003    1000       
   Soil      55.2            2.88e+003    1000       
   Sediment  0.0933          1.3e+004     0          
     Persistence Time: 1.26e+003 hr

    Click to predict properties on the Chemicalize site


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