ChemSpider 2D Image | 2,5,8-Trimethyl-2,8-bis[(2-methyl-2-butanyl)peroxy]-3,6-nonadiyn-5-yl acetate | C24H40O6

2,5,8-Trimethyl-2,8-bis[(2-methyl-2-butanyl)peroxy]-3,6-nonadiyn-5-yl acetate

  • Molecular FormulaC24H40O6
  • Average mass424.571 Da
  • Monoisotopic mass424.282501 Da
  • ChemSpider ID1451815

More details:

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

2,5,8-Trimethyl-2,8-bis[(2-methyl-2-butanyl)peroxy]-3,6-nonadiin-5-yl-acetat [German] [ACD/IUPAC Name]
2,5,8-Trimethyl-2,8-bis[(2-methyl-2-butanyl)peroxy]-3,6-nonadiyn-5-yl acetate [ACD/IUPAC Name]
2,5,8-Trimethyl-2,8-bis[(2-methylbutan-2-yl)peroxy]nona-3,6-diyn-5-yl acetate
3,6-Nonadiyn-5-ol, 2,8-bis[(1,1-dimethylpropyl)dioxy]-2,5,8-trimethyl-, acetate [ACD/Index Name]
Acétate de 2,5,8-triméthyl-2,8-bis[(2-méthyl-2-butanyl)peroxy]-3,6-nonadiyn-5-yle [French] [ACD/IUPAC Name]
[2,5,8-trimethyl-2,8-bis(2-methylbutan-2-ylperoxy)nona-3,6-diyn-5-yl] acetate
155260-50-7 [RN]
2,5,8-trimethyl-2,8-bis(tert-pentylperoxy)nona-3,6-diyn-5-yl acetate

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

Density: 1.0±0.1 g/cm3
Boiling Point: 460.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.1±3.0 kJ/mol
Flash Point: 191.7±28.8 °C
Index of Refraction: 1.472
Molar Refractivity: 117.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 8.50
ACD/LogD (pH 5.5): 7.62
ACD/BCF (pH 5.5): 366806.81
ACD/KOC (pH 5.5): 334654.88
ACD/LogD (pH 7.4): 7.62
ACD/BCF (pH 7.4): 366806.81
ACD/KOC (pH 7.4): 334654.88
Polar Surface Area: 63 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 34.9±3.0 dyne/cm
Molar Volume: 420.5±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) =  7.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-007  (Modified Grain method)
    Subcooled liquid VP: 3.78E-006 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):  0.0008474
       log Kow used: 7.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0032001 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 :   1.31E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.384E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.50  (KowWin est)
  Log Kaw used:  -5.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.771
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2001
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3405  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6969  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2346
   Biowin6 (MITI Non-Linear Model):   0.0148
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5661
 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):  0.000504 Pa (3.78E-006 mm Hg)
  Log Koa (Koawin est  ): 12.771
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00595 
       Octanol/air (Koa) model:  1.45 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.177 
       Mackay model           :  0.323 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.1799 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.206 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.006000 E-17 cm3/molecule-sec
      Half-Life =   191.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.25 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.64E+006
      Log Koc:  6.422 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.610E-002  L/mol-sec
  Kb Half-Life at pH 8:     174.013  days   
  Kb Half-Life at pH 7:       4.764  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.125 (BCF = 1.334e+004)
       log Kow used: 7.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9211  hours   (383.8 days)
    Half-Life from Model Lake : 1.007E+005  hours   (4194 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0159          4.41         1000       
   Water     0.756           4.32e+003    1000       
   Soil      41.5            8.64e+003    1000       
   Sediment  57.7            3.89e+004    0          
     Persistence Time: 1.11e+004 hr

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