ChemSpider 2D Image | (2,2,5,5-Tetramethyl-3-{[(methylsulfonyl)sulfanyl]methyl}-2,5-dihydro-1H-pyrrol-1-yl)oxidanyl | C10H18NO3S2

(2,2,5,5-Tetramethyl-3-{[(methylsulfonyl)sulfanyl]methyl}-2,5-dihydro-1H-pyrrol-1-yl)oxidanyl

  • Molecular FormulaC10H18NO3S2
  • Average mass264.385 Da
  • Monoisotopic mass264.072815 Da
  • ChemSpider ID117873

More details:

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

(2,2,5,5-Tetramethyl-3-{[(methylsulfonyl)sulfanyl]methyl}-2,5-dihydro-1H-pyrrol-1-yl)oxidanyl [ACD/IUPAC Name]
(2,2,5,5-Tetramethyl-3-{[(methylsulfonyl)sulfanyl]methyl}-2,5-dihydro-1H-pyrrol-1-yl)oxidanyl [German] [ACD/IUPAC Name]
(2,2,5,5-Tétraméthyl-3-{[(méthylsulfonyl)sulfanyl]méthyl}-2,5-dihydro-1H-pyrrol-1-yl)oxydanyl [French] [ACD/IUPAC Name]
1H-Pyrrol-1-yloxy, 2,5-dihydro-2,2,5,5-tetramethyl-3-[[(methylsulfonyl)thio]methyl]- [ACD/Index Name]
(1-Oxy-2,2,5,5-tetramethyl-3-pyrrolin-3-yl)methyl methanethiosulfonate
(1-Oxyl-2,2,5,5-tetramethylpyrroline-3-methyl)methanethiosulfonate
(1-Oxyl-2,2,5,5-tetramethyl-δ(3)-pyrroline-3-methyl)methanethiosulfonate
(1-Oxyl-2,2,5,5-tetramethyl-δ3-pyrroline-3-methyl) methanethiosulfonate
1H-Pyrrol-1-yloxy, 2,5-dihydro-2,2,5,5-tetramethyl-3-(((methylsulfonyl)thio)methyl)-
81213-52-7 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

No predicted properties have been calculated for this compound.

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-009  (Modified Grain method)
    Subcooled liquid VP: 3.89E-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):  1225
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6081e+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 :   1.45E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.392E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -9.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.627
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2533
   Biowin2 (Non-Linear Model)     :   0.0147
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1885  (months      )
   Biowin4 (Primary Survey Model) :   3.1580  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1155
   Biowin6 (MITI Non-Linear Model):   0.0223
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2778
 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):  5.19E-006 Pa (3.89E-008 mm Hg)
  Log Koa (Koawin est  ): 10.627
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.578 
       Octanol/air (Koa) model:  0.0104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.954 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  0.454 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 386.9151 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.904 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1512
      Log Koc:  3.180 

 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 = 0.382 (BCF = 2.408)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.578E+007  hours   (2.741E+006 days)
    Half-Life from Model Lake : 7.176E+008  hours   (2.99E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.00346         0.646        1000       
   Water     37.4            1.44e+003    1000       
   Soil      62.5            2.88e+003    1000       
   Sediment  0.0912          1.3e+004     0          
     Persistence Time: 1.35e+003 hr

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