ChemSpider 2D Image | 3,6-Bis[2-(methylthio)ethyl]-2,5-piperazinedione | C10H18N2O2S2

3,6-Bis[2-(methylthio)ethyl]-2,5-piperazinedione

  • Molecular FormulaC10H18N2O2S2
  • Average mass262.392 Da
  • Monoisotopic mass262.080963 Da
  • ChemSpider ID148529

More details:

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

2,5-Piperazinedione, 3,6-bis[2-(methylthio)ethyl]- [ACD/Index Name]
253-290-8 [EINECS]
3,6-Bis[2-(methylsulfanyl)ethyl]-2,5-piperazindion [German] [ACD/IUPAC Name]
3,6-Bis[2-(methylsulfanyl)ethyl]-2,5-piperazinedione [ACD/IUPAC Name]
3,6-Bis[2-(méthylsulfanyl)éthyl]-2,5-pipérazinedione [French] [ACD/IUPAC Name]
3,6-Bis[2-(methylsulfanyl)ethyl]piperazine-2,5-dione
3,6-Bis[2-(methylthio)ethyl]-2,5-piperazinedione
36963-02-7 [RN]
3,6-Bis(2-(methylthio)ethyl)piperazine-2,5-dione
3,6-bis-(2-methylthioethyl)-2,5-dioxopiperazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC522234 [DBID]
NSC523126 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 558.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.1±3.0 kJ/mol
Flash Point: 291.8±25.9 °C
Index of Refraction: 1.521
Molar Refractivity: 69.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -0.28
ACD/LogD (pH 5.5): 0.59
ACD/BCF (pH 5.5): 1.65
ACD/KOC (pH 5.5): 49.80
ACD/LogD (pH 7.4): 0.59
ACD/BCF (pH 7.4): 1.65
ACD/KOC (pH 7.4): 49.80
Polar Surface Area: 109 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 38.9±3.0 dyne/cm
Molar Volume: 227.6±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) =  -0.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.94E-010  (Modified Grain method)
    Subcooled liquid VP: 3.66E-008 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):  5132
       log Kow used: -0.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5594e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.07E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.651E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.84  (KowWin est)
  Log Kaw used:  -10.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.765
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0429
   Biowin2 (Non-Linear Model)     :   0.9907
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5109  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8800  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4082
   Biowin6 (MITI Non-Linear Model):   0.1444
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2760
 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):  4.88E-006 Pa (3.66E-008 mm Hg)
  Log Koa (Koawin est  ): 9.765
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.615 
       Octanol/air (Koa) model:  0.00143 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.957 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  0.103 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.0791 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.210 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  690.2
      Log Koc:  2.839 

 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: -0.84 (estimated)

 Volatilization from Water:
    Henry LC:  6.07E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.562E+009  hours   (6.51E+007 days)
    Half-Life from Model Lake : 1.704E+010  hours   (7.102E+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       0.000294        4.42         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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