ChemSpider 2D Image | 1,1,3,3-Tetramethylbutyl 2-ethylhexaneperoxoate | C16H32O3

1,1,3,3-Tetramethylbutyl 2-ethylhexaneperoxoate

  • Molecular FormulaC16H32O3
  • Average mass272.423 Da
  • Monoisotopic mass272.235138 Da
  • ChemSpider ID81947

More details:






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

1,1,3,3-Tetramethylbutyl 2-ethylhexaneperoxoate
2,4,4-Trimethyl-2-pentanyl 2-ethylhexaneperoxoate [ACD/IUPAC Name]
2,4,4-Trimethyl-2-pentanyl-2-ethylhexanperoxoat [German] [ACD/IUPAC Name]
2,4,4-Trimethylpentan-2-yl 2-ethylhexaneperoxoate
2-Éthylhexaneperoxoate de 2,4,4-triméthyl-2-pentanyle [French] [ACD/IUPAC Name]
Hexaneperoxoic acid, 2-ethyl-, 1,1,3,3-tetramethylbutyl ester [ACD/Index Name]
(S)-N-Boc-γ-Iodo-Abu-OtBu
1,1,3,3-tetramethylbutyl 2-ethylperoxyhexanoate
22820-20-8 [RN]
Hexaneperoxoic acid,2-ethyl-, 1,1,3,3-tetramethylbutyl ester
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 311.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.3±3.0 kJ/mol
Flash Point: 82.1±17.3 °C
Index of Refraction: 1.438
Molar Refractivity: 79.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.34
ACD/LogD (pH 5.5): 5.88
ACD/BCF (pH 5.5): 17226.59
ACD/KOC (pH 5.5): 37485.06
ACD/LogD (pH 7.4): 5.88
ACD/BCF (pH 7.4): 17226.59
ACD/KOC (pH 7.4): 37485.06
Polar Surface Area: 36 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 28.6±3.0 dyne/cm
Molar Volume: 303.0±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) =  6.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  287.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00204  (Modified Grain method)
    Subcooled liquid VP: 0.00369 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):  0.0968
       log Kow used: 6.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.43955 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]:  7.554E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.16  (KowWin est)
  Log Kaw used:  -0.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.300
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3584
   Biowin2 (Non-Linear Model)     :   0.0785
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4712  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4169  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2362
   Biowin6 (MITI Non-Linear Model):   0.0865
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7430
 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):  0.492 Pa (0.00369 mm Hg)
  Log Koa (Koawin est  ): 6.300
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.1E-006 
       Octanol/air (Koa) model:  4.9E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00022 
       Mackay model           :  0.000488 
       Octanol/air (Koa) model:  3.92E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.6176 E-12 cm3/molecule-sec
      Half-Life =     1.241 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.894 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000354 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.004E+004
      Log Koc:  4.002 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.707E+000  L/mol-sec
  Kb Half-Life at pH 8:      19.833  hours  
  Kb Half-Life at pH 7:       8.264  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.045 (BCF = 1.108e+004)
       log Kow used: 6.16 (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:        0.66  percent
    Total sludge adsorption:    85.95  percent
    Total to Air:                7.43  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.589           29.8         1000       
   Water     3.14            900          1000       
   Soil      39.7            1.8e+003     1000       
   Sediment  56.6            8.1e+003     0          
     Persistence Time: 2.16e+003 hr




                    

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