ChemSpider 2D Image | 1-(tert-Butyldioxy)-3-propoxy-2-propanol | C10H22O4

1-(tert-Butyldioxy)-3-propoxy-2-propanol

  • Molecular FormulaC10H22O4
  • Average mass206.279 Da
  • Monoisotopic mass206.151810 Da
  • ChemSpider ID125523

More details:

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

1-(tert-Butyldioxy)-3-propoxy-2-propanol
1-(tert-Butylperoxy)-3-propoxypropan-2-ol
1-[(2-Methyl-2-propanyl)peroxy]-3-propoxy-2-propanol [ACD/IUPAC Name]
1-[(2-Methyl-2-propanyl)peroxy]-3-propoxy-2-propanol [German] [ACD/IUPAC Name]
1-[(2-Méthyl-2-propanyl)peroxy]-3-propoxy-2-propanol [French] [ACD/IUPAC Name]
2-Propanol, 1-[(1,1-dimethylethyl)dioxy]-3-propoxy- [ACD/Index Name]
1-((1,1-Dimethylethyl)dioxy)-3-propoxy-2-propanol
1-(tert-Bbutyldioxy)-3-propoxy-2-propanol
1-tert.-Butylperoxy-3-propoxy-2-propanol
38578-22-2 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 264.5±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 58.3±6.0 kJ/mol
Flash Point: 113.8±24.6 °C
Index of Refraction: 1.436
Molar Refractivity: 55.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.67
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 37.44
ACD/KOC (pH 5.5): 465.37
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 37.44
ACD/KOC (pH 7.4): 465.37
Polar Surface Area: 48 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 31.3±3.0 dyne/cm
Molar Volume: 210.6±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) =  1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  259.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00125  (Modified Grain method)
    Subcooled liquid VP: 0.00175 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):  4239
       log Kow used: 1.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7952.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Peroxy Acids

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.79E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.004E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.75  (KowWin est)
  Log Kaw used:  -6.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.307
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2768
   Biowin2 (Non-Linear Model)     :   0.0188
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6825  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5164  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4773
   Biowin6 (MITI Non-Linear Model):   0.3923
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0028
 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):  0.233 Pa (0.00175 mm Hg)
  Log Koa (Koawin est  ): 8.307
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E-005 
       Octanol/air (Koa) model:  4.98E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000464 
       Mackay model           :  0.00103 
       Octanol/air (Koa) model:  0.00397 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.5151 E-12 cm3/molecule-sec
      Half-Life =     0.362 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.349 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000746 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.7
      Log Koc:  1.272 

 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 = 0.645 (BCF = 4.413)
       log Kow used: 1.75 (estimated)

 Volatilization from Water:
    Henry LC:  6.79E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.238E+005  hours   (5160 days)
    Half-Life from Model Lake : 1.351E+006  hours   (5.63E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       0.0629          8.7          1000       
   Water     28.9            900          1000       
   Soil      71              1.8e+003     1000       
   Sediment  0.0867          8.1e+003     0          
     Persistence Time: 1.19e+003 hr

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