ChemSpider 2D Image | 2-Methyl-2-[(2-methyl-2-butanyl)peroxy]-3-hexadecyne | C22H42O2

2-Methyl-2-[(2-methyl-2-butanyl)peroxy]-3-hexadecyne

  • Molecular FormulaC22H42O2
  • Average mass338.568 Da
  • Monoisotopic mass338.318481 Da
  • ChemSpider ID4283742

More details:

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

2-Methyl-2-[(2-methyl-2-butanyl)peroxy]-3-hexadecin [German] [ACD/IUPAC Name]
2-Methyl-2-[(2-methyl-2-butanyl)peroxy]-3-hexadecyne [ACD/IUPAC Name]
2-Méthyl-2-[(2-méthyl-2-butanyl)peroxy]-3-hexadécyne [French] [ACD/IUPAC Name]
2-Methyl-2-[(2-methylbutan-2-yl)peroxy]hexadec-3-yne
2-Methylbutan-2-yl 2-methylhexadec-3-yn-2-yl peroxide
Peroxide, 1,1-dimethyl-2-pentadecyn-1-yl 1,1-dimethylpropyl [ACD/Index Name]
2-methyl-2-(2-methylbutan-2-ylperoxy)hexadec-3-yne
303156-28-7 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 395.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.1±3.0 kJ/mol
Flash Point: 56.6±30.0 °C
Index of Refraction: 1.456
Molar Refractivity: 105.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 9.88
ACD/LogD (pH 5.5): 9.24
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2549671.00
ACD/LogD (pH 7.4): 9.24
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2549671.00
Polar Surface Area: 18 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 31.0±3.0 dyne/cm
Molar Volume: 387.8±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) =  9.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.98E-006  (Modified Grain method)
    Subcooled liquid VP: 0.000113 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):  4.525e-005
       log Kow used: 9.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.858e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.94E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.826E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.61  (KowWin est)
  Log Kaw used:  0.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.403
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3269
   Biowin2 (Non-Linear Model)     :   0.0322
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3251  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3214  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4356
   Biowin6 (MITI Non-Linear Model):   0.2350
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3157
 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):  0.0151 Pa (0.000113 mm Hg)
  Log Koa (Koawin est  ): 9.403
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000199 
       Octanol/air (Koa) model:  0.000621 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00714 
       Mackay model           :  0.0157 
       Octanol/air (Koa) model:  0.0473 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.1676 E-12 cm3/molecule-sec
      Half-Life =     0.242 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.906 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0114 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.435E+006
      Log Koc:  6.647 

 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: 9.61 (estimated)

 Volatilization from Water:
    Henry LC:  0.0394 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.905  hours
    Half-Life from Model Lake :      175.1  hours   (7.295 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.083           5.81         1000       
   Water     1.9             900          1000       
   Soil      28              1.8e+003     1000       
   Sediment  70              8.1e+003     0          
     Persistence Time: 3.1e+003 hr

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