ChemSpider 2D Image | 2-(~2~H_3_)Methyl-1-phenyl-2-propen-1-yl hydroperoxide | C10H9D3O2

2-(2H3)Methyl-1-phenyl-2-propen-1-yl hydroperoxide

  • Molecular FormulaC10H9D3O2
  • Average mass167.220 Da
  • Monoisotopic mass167.102554 Da
  • ChemSpider ID8806277

  • Non-standard isotope - Non-standard isotope

More details:

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

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

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

Density: 1.1±0.1 g/cm3
Boiling Point: 282.0±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 55.0±3.0 kJ/mol
Flash Point: 124.3±24.3 °C
Index of Refraction: 1.531
Molar Refractivity: 47.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 2.91
ACD/BCF (pH 5.5): 96.04
ACD/KOC (pH 5.5): 913.40
ACD/LogD (pH 7.4): 2.91
ACD/BCF (pH 7.4): 95.97
ACD/KOC (pH 7.4): 912.69
Polar Surface Area: 29 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 37.8±3.0 dyne/cm
Molar Volume: 154.8±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  251.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0213  (Modified Grain method)
    Subcooled liquid VP: 0.0252 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):  391.2
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.176E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -4.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.935
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7975
   Biowin2 (Non-Linear Model)     :   0.9224
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8583  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6157  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2678
   Biowin6 (MITI Non-Linear Model):   0.2184
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3836
 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):  3.36 Pa (0.0252 mm Hg)
  Log Koa (Koawin est  ): 6.935
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.93E-007 
       Octanol/air (Koa) model:  2.11E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.22E-005 
       Mackay model           :  7.14E-005 
       Octanol/air (Koa) model:  0.000169 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.1019 E-12 cm3/molecule-sec
      Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.067 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 5.18E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4815
      Log Koc:  3.683 

 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 = 1.305 (BCF = 20.18)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      665.3  hours   (27.72 days)
    Half-Life from Model Lake :       7365  hours   (306.9 days)

 Removal In Wastewater Treatment:
    Total removal:               3.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.31  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.358           3.5          1000       
   Water     26.8            360          1000       
   Soil      72.6            720          1000       
   Sediment  0.22            3.24e+003    0          
     Persistence Time: 449 hr

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