ChemSpider 2D Image | t-Butoxy radical | C4H9O

t-Butoxy radical

  • Molecular FormulaC4H9O
  • Average mass73.114 Da
  • Monoisotopic mass73.065338 Da
  • ChemSpider ID2338346

More details:






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

(2-Methyl-2-propanyl)oxidanyl [ACD/IUPAC Name]
(2-Methyl-2-propanyl)oxidanyl [German] [ACD/IUPAC Name]
(2-Méthyl-2-propanyl)oxydanyl [French] [ACD/IUPAC Name]
Ethoxy, 1,1-dimethyl- [ACD/Index Name]
t-Butoxy radical
tert-Butyloxidanyl
3141-58-0 [RN]
tert-butoxy

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

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) =  0.73
    Log Kow (Exper. database match) =  0.35
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  70.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -73.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  46.9  (Modified Grain method)
    MP  (exp database):  25.4 deg C
    BP  (exp database):  82.4 deg C
    VP  (exp database):  4.07E+01 mm Hg at 25 deg C
    Subcooled liquid VP: 41.1 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.175e+005
       log Kow used: 0.35 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (25 deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.511e+005 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  RIDDICK,JA ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.99E-006  atm-m3/mole
   Group Method:   1.04E-005  atm-m3/mole
   Exper Database: 9.05E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.103E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.35  (exp database)
  Log Kaw used:  -3.432  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.782
      Log Koa (experimental database):  3.500

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5283
   Biowin2 (Non-Linear Model)     :   0.5580
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8232  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5874  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5605
   Biowin6 (MITI Non-Linear Model):   0.6991
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2631
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.48E+003 Pa (41.1 mm Hg)
  Log Koa (Exp database): 3.500
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.47E-010 
       Octanol/air (Koa) model:  7.76E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.98E-008 
       Mackay model           :  4.38E-008 
       Octanol/air (Koa) model:  6.21E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6904 E-12 cm3/molecule-sec
      Half-Life =     6.327 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    75.930 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.18E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.471
      Log Koc:  0.168 

 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: 0.35 (expkow database)

 Volatilization from Water:
    Henry LC:  9.05E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      56.58  hours   (2.357 days)
    Half-Life from Model Lake :      689.4  hours   (28.72 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.94            229          1000       
   Water     44.5            360          1000       
   Soil      47.5            720          1000       
   Sediment  0.083           3.24e+003    0          
     Persistence Time: 358 hr




                    

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