ChemSpider 2D Image | 3,5,5-Trimethylhexyl 3,5,5-trimethylhexanoate | C18H36O2

3,5,5-Trimethylhexyl 3,5,5-trimethylhexanoate

  • Molecular FormulaC18H36O2
  • Average mass284.477 Da
  • Monoisotopic mass284.271515 Da
  • ChemSpider ID91236

More details:

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

3,5,5-Trimethyl-1-hexyl 3,5,5-trimethylhexanoate
3,5,5-Triméthylhexanoate de 3,5,5-triméthylhexyle [French] [ACD/IUPAC Name]
3,5,5-Trimethylhexyl 3,5,5-trimethylhexanoate [ACD/IUPAC Name]
3,5,5-Trimethylhexyl-3,5,5-trimethylhexanoat [German] [ACD/IUPAC Name]
59219-71-5 [RN]
Hexanoic acid, 3,5,5-trimethyl-, 3,5,5-trimethylhexyl ester [ACD/Index Name]
[59219-71-5] [RN]
[97281-52-2] [RN]
261-665-2 [EINECS]

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

82356_FLUKA [DBID]
8535268 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 286.4±8.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.6±3.0 kJ/mol
    Flash Point: 136.3±9.7 °C
    Index of Refraction: 1.441
    Molar Refractivity: 87.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 7.05
    ACD/LogD (pH 5.5): 6.33
    ACD/BCF (pH 5.5): 37938.20
    ACD/KOC (pH 5.5): 65960.87
    ACD/LogD (pH 7.4): 6.33
    ACD/BCF (pH 7.4): 37938.20
    ACD/KOC (pH 7.4): 65960.87
    Polar Surface Area: 26 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 27.8±3.0 dyne/cm
    Molar Volume: 330.0±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) =  7.37
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  293.44  (Adapted Stein & Brown method)
        Melting Pt (deg C):  47.15  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.00173  (Modified Grain method)
        Subcooled liquid VP: 0.00276 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):  0.007668
           log Kow used: 7.37 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.064866 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.23E-002  atm-m3/mole
       Group Method:   4.15E-002  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  8.445E-002 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  7.37  (KowWin est)
      Log Kaw used:  -0.299  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  7.669
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4184
       Biowin2 (Non-Linear Model)     :   0.4018
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2865  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3594  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4938
       Biowin6 (MITI Non-Linear Model):   0.4159
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.4989
     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):  0.368 Pa (0.00276 mm Hg)
      Log Koa (Koawin est  ): 7.669
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  8.15E-006 
           Octanol/air (Koa) model:  1.15E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000294 
           Mackay model           :  0.000652 
           Octanol/air (Koa) model:  0.000916 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  13.6417 E-12 cm3/molecule-sec
          Half-Life =     0.784 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     9.409 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.000473 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.098E+004
          Log Koc:  4.041 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.430E-002  L/mol-sec
      Kb Half-Life at pH 8:       1.536  years  
      Kb Half-Life at pH 7:      15.360  years  
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 4.303 (BCF = 2.007e+004)
           log Kow used: 7.37 (estimated)
     Volatilization from Water:
        Henry LC:  0.0415 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:      1.745  hours
        Half-Life from Model Lake :      160.5  hours   (6.686 days)
     Removal In Wastewater Treatment:
        Total removal:              94.15  percent
        Total biodegradation:        0.76  percent
        Total sludge adsorption:    92.11  percent
        Total to Air:                1.27  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.244           18.8         1000       
       Water     1.99            900          1000       
       Soil      28.8            1.8e+003     1000       
       Sediment  69              8.1e+003     0          
         Persistence Time: 3e+003 hr

    Click to predict properties on the Chemicalize site