Found 1 result

Search term: InChI=1S/C6H14O2/c1-4-5-6(2,3)8-7/h7H,4-5H2,1-3H3 (Found by conversion of search term to chemical structure (full match))

ChemSpider 2D Image | Hydroperoxide,1,1-dimethylbutyl | C6H14O2

Hydroperoxide,1,1-dimethylbutyl

  • Molecular FormulaC6H14O2
  • Average mass118.174 Da
  • Monoisotopic mass118.099380 Da
  • ChemSpider ID13222643

More details:






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

13393-68-5 [RN]
2-Methyl-2-pentanyl hydroperoxide [ACD/IUPAC Name]
2-Methyl-2-pentanylhydroperoxid [German] [ACD/IUPAC Name]
Hydroperoxide, 1,1-dimethylbutyl [ACD/Index Name]
Hydroperoxide,1,1-dimethylbutyl
Hydroperoxyde de 2-méthyl-2-pentanyle [French] [ACD/IUPAC Name]
2-Methylpentane-2-peroxol
TERT-HEXYL HYDROPEROXIDE
t-hexyl hydroperoxide

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

Density: 0.9±0.1 g/cm3
Boiling Point: 167.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.7 mmHg at 25°C
Enthalpy of Vaporization: 47.0±6.0 kJ/mol
Flash Point: 55.1±18.7 °C
Index of Refraction: 1.417
Molar Refractivity: 33.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 34.90
ACD/KOC (pH 5.5): 442.56
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 34.90
ACD/KOC (pH 7.4): 442.56
Polar Surface Area: 29 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 28.0±3.0 dyne/cm
Molar Volume: 131.5±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) =  1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  145.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -16.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.85  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2333
       log Kow used: 1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  508.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.81E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.233E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (KowWin est)
  Log Kaw used:  -2.940  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.860
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5074
   Biowin2 (Non-Linear Model)     :   0.4031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7259  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5238  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5282
   Biowin6 (MITI Non-Linear Model):   0.6059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3151
 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):  593 Pa (4.45 mm Hg)
  Log Koa (Koawin est  ): 4.860
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.06E-009 
       Octanol/air (Koa) model:  1.78E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.83E-007 
       Mackay model           :  4.04E-007 
       Octanol/air (Koa) model:  1.42E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.0637 E-12 cm3/molecule-sec
      Half-Life =     1.514 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.171 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.94E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  354
      Log Koc:  2.549 

 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 = 0.779 (BCF = 6.011)
       log Kow used: 1.92 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      23.76  hours
    Half-Life from Model Lake :      350.4  hours   (14.6 days)

 Removal In Wastewater Treatment:
    Total removal:               3.67  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  percent
    Total to Air:                1.52  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.27            36.3         1000       
   Water     32              900          1000       
   Soil      65.6            1.8e+003     1000       
   Sediment  0.113           8.1e+003     0          
     Persistence Time: 676 hr




                    

Click to predict properties on the Chemicalize site






Advertisement