ChemSpider 2D Image | 2-Methyl-2-[(2-methyl-2-pentanyl)peroxy]-3-decyne | C17H32O2

2-Methyl-2-[(2-methyl-2-pentanyl)peroxy]-3-decyne

  • Molecular FormulaC17H32O2
  • Average mass268.435 Da
  • Monoisotopic mass268.240234 Da
  • ChemSpider ID1473872

More details:

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

2-Methyl-2-[(2-methyl-2-pentanyl)peroxy]-3-decin [German] [ACD/IUPAC Name]
2-Methyl-2-[(2-methyl-2-pentanyl)peroxy]-3-decyne [ACD/IUPAC Name]
2-Méthyl-2-[(2-méthyl-2-pentanyl)peroxy]-3-décyne [French] [ACD/IUPAC Name]
2-Methyl-2-[(2-methylpentan-2-yl)peroxy]dec-3-yne
2-Methyldec-3-yn-2-yl 2-methylpentan-2-yl peroxide
Peroxide, 1,1-dimethylbutyl 1,1-dimethyl-2-nonyn-1-yl [ACD/Index Name]
2-methyl-2-(2-methylpentan-2-ylperoxy)dec-3-yne
303156-23-2 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 317.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 53.7±3.0 kJ/mol
Flash Point: 63.1±30.0 °C
Index of Refraction: 1.451
Molar Refractivity: 82.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 7.23
ACD/LogD (pH 5.5): 6.64
ACD/BCF (pH 5.5): 65294.85
ACD/KOC (pH 5.5): 97290.73
ACD/LogD (pH 7.4): 6.64
ACD/BCF (pH 7.4): 65294.85
ACD/KOC (pH 7.4): 97290.73
Polar Surface Area: 18 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 30.3±3.0 dyne/cm
Molar Volume: 305.3±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) =  7.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  304.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000689  (Modified Grain method)
    Subcooled liquid VP: 0.00285 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):  0.01453
       log Kow used: 7.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.018653 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.55E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.675E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.15  (KowWin est)
  Log Kaw used:  -0.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.558
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3603
   Biowin2 (Non-Linear Model)     :   0.0827
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4800  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4226  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3971
   Biowin6 (MITI Non-Linear Model):   0.2137
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4456
 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):  0.38 Pa (0.00285 mm Hg)
  Log Koa (Koawin est  ): 7.558
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.89E-006 
       Octanol/air (Koa) model:  8.87E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000285 
       Mackay model           :  0.000631 
       Octanol/air (Koa) model:  0.000709 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.1023 E-12 cm3/molecule-sec
      Half-Life =     0.288 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.459 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): 0.000458 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.078E+005
      Log Koc:  5.318 

 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 = 3.101 (BCF = 1262)
       log Kow used: 7.15 (estimated)

 Volatilization from Water:
    Henry LC:  0.00955 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.772  hours
    Half-Life from Model Lake :      156.7  hours   (6.53 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.70  percent
    Total to Air:                0.50  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.107           6.91         1000       
   Water     2.06            900          1000       
   Soil      29.4            1.8e+003     1000       
   Sediment  68.4            8.1e+003     0          
     Persistence Time: 2.94e+003 hr

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