ChemSpider 2D Image | 3-Methyl-2-(~2~H_3_)methyl(1,1,1-~2~H_3_)-3-buten-2-yl hydroperoxide | C6H6D6O2

3-Methyl-2-(2H3)methyl(1,1,1-2H3)-3-buten-2-yl hydroperoxide

  • Molecular FormulaC6H6D6O2
  • Average mass122.195 Da
  • Monoisotopic mass122.121391 Da
  • ChemSpider ID10164380

  • Non-standard isotope - Non-standard isotope

More details:

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

3-Methyl-2-(2H3)methyl(1,1,1-2H3)-3-buten-2-yl hydroperoxide [ACD/IUPAC Name]
3-Methyl-2-(2H3)methyl(1,1,1-2H3)-3-buten-2-ylhydroperoxid [German] [ACD/IUPAC Name]
Hydroperoxide, 2-methyl-1,1-di(methyl-d3)-2-propen-1-yl [ACD/Index Name]
Hydroperoxyde de 3-méthyl-2-(2H3)méthyl(1,1,1-2H3)-3-butén-2-yle [French] [ACD/IUPAC Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 165.4±19.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.7 mmHg at 25°C
Enthalpy of Vaporization: 46.8±6.0 kJ/mol
Flash Point: 53.8±21.5 °C
Index of Refraction: 1.430
Molar Refractivity: 32.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 25.29
ACD/KOC (pH 5.5): 351.43
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 25.29
ACD/KOC (pH 7.4): 351.42
Polar Surface Area: 29 Å2
Polarizability: 12.9±0.5 10-24cm3
Surface Tension: 26.8±3.0 dyne/cm
Molar Volume: 126.4±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  138.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -26.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.94  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2777
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  850.42 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.820E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -2.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.836
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5083
   Biowin2 (Non-Linear Model)     :   0.4100
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7303  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5267  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4478
   Biowin6 (MITI Non-Linear Model):   0.4223
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1161
 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):  852 Pa (6.39 mm Hg)
  Log Koa (Koawin est  ): 4.836
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.52E-009 
       Octanol/air (Koa) model:  1.68E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.27E-007 
       Mackay model           :  2.82E-007 
       Octanol/air (Koa) model:  1.35E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.8706 E-12 cm3/molecule-sec
      Half-Life =     0.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.297 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 2.04E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  306.7
      Log Koc:  2.487 

 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 = 0.717 (BCF = 5.214)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      26.65  hours   (1.11 days)
    Half-Life from Model Lake :      381.1  hours   (15.88 days)

 Removal In Wastewater Treatment:
    Total removal:               3.44  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  percent
    Total to Air:                1.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.366           3.86         1000       
   Water     34.3            900          1000       
   Soil      65.3            1.8e+003     1000       
   Sediment  0.112           8.1e+003     0          
     Persistence Time: 645 hr

Click to predict properties on the Chemicalize site


Advertisement