ChemSpider 2D Image | 2-Methyl-2-propanyl dodecaneperoxoate | C16H32O3

2-Methyl-2-propanyl dodecaneperoxoate

  • Molecular FormulaC16H32O3
  • Average mass272.423 Da
  • Monoisotopic mass272.235138 Da
  • ChemSpider ID121106

More details:






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

2-Methyl-2-propanyl dodecaneperoxoate [ACD/IUPAC Name]
2-Methyl-2-propanyl-dodecanperoxoat [German] [ACD/IUPAC Name]
Dodécaneperoxoate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
Dodecaneperoxoic acid, 1,1-dimethylethyl ester [ACD/Index Name]
12-hydroperoxydodecanoic acid tert-butyl ester
2123-88-8 [RN]
Dodecaneperoxoic acid tert-butyl ester
t-Butylperoxylaurate
TERT-BUTYL DODECANEPEROXOATE
tert-Butyl perdecanoate

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

NSC612831 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 324.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.6±3.0 kJ/mol
Flash Point: 88.8±17.3 °C
Index of Refraction: 1.440
Molar Refractivity: 79.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 6.89
ACD/LogD (pH 5.5): 6.71
ACD/BCF (pH 5.5): 73510.55
ACD/KOC (pH 5.5): 105904.23
ACD/LogD (pH 7.4): 6.71
ACD/BCF (pH 7.4): 73510.55
ACD/KOC (pH 7.4): 105904.23
Polar Surface Area: 36 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 30.0±3.0 dyne/cm
Molar Volume: 302.5±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) =  6.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000436  (Modified Grain method)
    Subcooled liquid VP: 0.00106 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):  0.06733
       log Kow used: 6.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10656 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.321E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.35  (KowWin est)
  Log Kaw used:  -0.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.490
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5423
   Biowin2 (Non-Linear Model)     :   0.3232
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6834  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5703  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4651
   Biowin6 (MITI Non-Linear Model):   0.3618
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1257
 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):  0.141 Pa (0.00106 mm Hg)
  Log Koa (Koawin est  ): 6.490
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E-005 
       Octanol/air (Koa) model:  7.59E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000766 
       Mackay model           :  0.0017 
       Octanol/air (Koa) model:  6.07E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.4785 E-12 cm3/molecule-sec
      Half-Life =     0.794 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.523 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00123 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.53E+004
      Log Koc:  4.185 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.687E+002  L/mol-sec
  Kb Half-Life at pH 8:       1.141  hours  
  Kb Half-Life at pH 7:      11.413  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.687 (BCF = 486)
       log Kow used: 6.35 (estimated)

 Volatilization from Water:
    Henry LC:  0.0177 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.739  hours
    Half-Life from Model Lake :      157.4  hours   (6.557 days)

 Removal In Wastewater Treatment:
    Total removal:              94.05  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    88.22  percent
    Total to Air:                5.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.363           19           1000       
   Water     2.76            900          1000       
   Soil      36.1            1.8e+003     1000       
   Sediment  60.7            8.1e+003     0          
     Persistence Time: 2.38e+003 hr




                    

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