ChemSpider 2D Image | 2,2,3,6-Tetramethyl-6-[(2-methyl-2-butanyl)peroxy]-4-heptyn-3-yl acetate | C18H32O4

2,2,3,6-Tetramethyl-6-[(2-methyl-2-butanyl)peroxy]-4-heptyn-3-yl acetate

  • Molecular FormulaC18H32O4
  • Average mass312.444 Da
  • Monoisotopic mass312.230072 Da
  • ChemSpider ID3474012

More details:

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

2,2,3,6-Tetramethyl-6-[(2-methyl-2-butanyl)peroxy]-4-heptin-3-yl-acetat [German] [ACD/IUPAC Name]
2,2,3,6-Tetramethyl-6-[(2-methyl-2-butanyl)peroxy]-4-heptyn-3-yl acetate [ACD/IUPAC Name]
2,2,3,6-Tetramethyl-6-[(2-methylbutan-2-yl)peroxy]hept-4-yn-3-yl acetate
4-Heptyn-3-ol, 6-[(1,1-dimethylpropyl)dioxy]-2,2,3,6-tetramethyl-, acetate [ACD/Index Name]
Acétate de 2,2,3,6-tétraméthyl-6-[(2-méthyl-2-butanyl)peroxy]-4-heptyn-3-yle [French] [ACD/IUPAC Name]
[2,2,3,6-tetramethyl-6-(2-methylbutan-2-ylperoxy)hept-4-yn-3-yl] acetate
2,2,3,6-tetramethyl-6-(tert-pentylperoxy)hept-4-yn-3-yl acetate
368433-22-1 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 353.8±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.9±3.0 kJ/mol
Flash Point: 147.3±23.8 °C
Index of Refraction: 1.457
Molar Refractivity: 88.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.83
ACD/LogD (pH 5.5): 5.51
ACD/BCF (pH 5.5): 9125.98
ACD/KOC (pH 5.5): 23788.01
ACD/LogD (pH 7.4): 5.51
ACD/BCF (pH 7.4): 9125.98
ACD/KOC (pH 7.4): 23788.01
Polar Surface Area: 45 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 31.5±3.0 dyne/cm
Molar Volume: 325.4±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) =  5.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.57E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000605 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):  0.08117
       log Kow used: 5.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.49517 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.341E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.98  (KowWin est)
  Log Kaw used:  -3.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.135
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0373
   Biowin2 (Non-Linear Model)     :   0.0142
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8004  (months      )
   Biowin4 (Primary Survey Model) :   3.0121  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4503
   Biowin6 (MITI Non-Linear Model):   0.1384
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0987
 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):  0.0807 Pa (0.000605 mm Hg)
  Log Koa (Koawin est  ): 9.135
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.72E-005 
       Octanol/air (Koa) model:  0.000335 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00134 
       Mackay model           :  0.00297 
       Octanol/air (Koa) model:  0.0261 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.6965 E-12 cm3/molecule-sec
      Half-Life =     0.360 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.322 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): 0.00215 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.761E+004
      Log Koc:  4.441 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.710E-003  L/mol-sec
  Kb Half-Life at pH 8:       8.104  years  
  Kb Half-Life at pH 7:      81.039  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.904 (BCF = 8025)
       log Kow used: 5.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      62.32  hours   (2.597 days)
    Half-Life from Model Lake :      828.1  hours   (34.51 days)

 Removal In Wastewater Treatment:
    Total removal:              92.07  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.28  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.104           8.64         1000       
   Water     3.07            1.44e+003    1000       
   Soil      38              2.88e+003    1000       
   Sediment  58.9            1.3e+004     0          
     Persistence Time: 3.66e+003 hr

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