ChemSpider 2D Image | [(E)-(4,4-Diethyl-2,2-dimethyl-3-hexanylidene)amino]oxidanyl | C12H24NO

[(E)-(4,4-Diethyl-2,2-dimethyl-3-hexanylidene)amino]oxidanyl

  • Molecular FormulaC12H24NO
  • Average mass198.325 Da
  • Monoisotopic mass198.185791 Da
  • ChemSpider ID8878470

More details:

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

[(E)-(4,4-Diethyl-2,2-dimethyl-3-hexanyliden)amino]oxidanyl [German] [ACD/IUPAC Name]
[(E)-(4,4-Diethyl-2,2-dimethyl-3-hexanylidene)amino]oxidanyl [ACD/IUPAC Name]
[(E)-(4,4-Diéthyl-2,2-diméthyl-3-hexanylidène)amino]oxydanyl [French] [ACD/IUPAC Name]
Nitroxide, [(1E)-1-(1,1-dimethylethyl)-2,2-diethylbutylidene]- [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) =  5.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  271.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000797  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.079
       log Kow used: 5.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4092 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.99E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.937E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.40  (KowWin est)
  Log Kaw used:  -2.389  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.789
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2848
   Biowin2 (Non-Linear Model)     :   0.0367
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3344  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2533  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4051
   Biowin6 (MITI Non-Linear Model):   0.2639
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2318
 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):  0.11 Pa (0.000825 mm Hg)
  Log Koa (Koawin est  ): 7.789
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.73E-005 
       Octanol/air (Koa) model:  1.51E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000984 
       Mackay model           :  0.00218 
       Octanol/air (Koa) model:  0.00121 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.4501 E-12 cm3/molecule-sec
      Half-Life =     2.404 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.842 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00158 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.03E+004
      Log Koc:  4.013 

 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 = 3.458 (BCF = 2870)
       log Kow used: 5.40 (estimated)

 Volatilization from Water:
    Henry LC:  9.99E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.715  hours
    Half-Life from Model Lake :      224.4  hours   (9.349 days)

 Removal In Wastewater Treatment:
    Total removal:              86.99  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.87  percent
    Total to Air:                0.39  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.12            57.7         1000       
   Water     7.17            900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  37.7            8.1e+003     0          
     Persistence Time: 1.61e+003 hr

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