ChemSpider 2D Image | [(Methoxysulfanyl)(2-methyl-2-propanyl)amino]oxidanyl | C5H12NO2S

[(Methoxysulfanyl)(2-methyl-2-propanyl)amino]oxidanyl

  • Molecular FormulaC5H12NO2S
  • Average mass150.219 Da
  • Monoisotopic mass150.058868 Da
  • ChemSpider ID8853759

More details:

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

[(Methoxysulfanyl)(2-methyl-2-propanyl)amino]oxidanyl [ACD/IUPAC Name]
[(Methoxysulfanyl)(2-methyl-2-propanyl)amino]oxidanyl [German] [ACD/IUPAC Name]
[(Méthoxysulfanyl)(2-méthyl-2-propanyl)amino]oxydanyl [French] [ACD/IUPAC Name]
Nitroxide, (1,1-dimethylethyl)(methoxythio)- [ACD/Index Name]

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) =  -0.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  286.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000139  (Modified Grain method)
    Subcooled liquid VP: 0.000311 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):  1.872e+005
       log Kow used: -0.47 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.90E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.477E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.47  (KowWin est)
  Log Kaw used:  -5.491  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.021
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4916
   Biowin2 (Non-Linear Model)     :   0.2969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6529  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4761  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3315
   Biowin6 (MITI Non-Linear Model):   0.2037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1836
 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):  0.0415 Pa (0.000311 mm Hg)
  Log Koa (Koawin est  ): 5.021
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.23E-005 
       Octanol/air (Koa) model:  2.58E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00261 
       Mackay model           :  0.00575 
       Octanol/air (Koa) model:  2.06E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3314 E-12 cm3/molecule-sec
      Half-Life =     8.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    96.401 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00418 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  413.3
      Log Koc:  2.616 

 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: -0.47 (estimated)

 Volatilization from Water:
    Henry LC:  7.9E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9115  hours   (379.8 days)
    Half-Life from Model Lake : 9.954E+004  hours   (4147 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       0.949           193          1000       
   Water     47.8            900          1000       
   Soil      51.2            1.8e+003     1000       
   Sediment  0.092           8.1e+003     0          
     Persistence Time: 853 hr

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