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ChemSpider 2D Image | MFCD00026336 | C11H22O2

MFCD00026336

  • Molecular FormulaC11H22O2
  • Average mass186.291 Da
  • Monoisotopic mass186.161987 Da
  • ChemSpider ID38985

More details:






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

1-Hexanol, 3,5,5-trimethyl-, acetate [ACD/Index Name]
261-245-9 [EINECS]
3,5,5-Trimethylhexyl acetate [ACD/IUPAC Name]
3,5,5-Trimethylhexyl-acetat [German] [ACD/IUPAC Name]
58430-94-7 [RN]
Acétate de 3,5,5-triméthylhexyle [French] [ACD/IUPAC Name]
MFCD00026336
[58430-94-7]
1-Hexanol,3,5,5-trimethyl-, 1-acetate
3,5,5-Trimethyl-1-hexanol acetate
More...

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

9HMD71U17Z [DBID]
UNII:9HMD71U17Z [DBID]
BRN 1758391 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1133 (estimated with error: 47) NIST Spectra mainlib_333339
      1162 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 120 C; CAS no: 58430947; Active phase: SE-30; Data type: Kovats RI; Authors: Tudor, E.; Moldovan, D., Temperature Dependence of the Retention Index for Perfumery Compounds on a Se-30 Glass Capillary Column. II. The Hyperbolic Equation, J. Chromatogr., 848, 1999, 215-227.) NIST Spectra nist ri
      1161.7 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.35 mm; Column length: 40 m; Column type: Capillary; Start T: 100 C; CAS no: 58430947; Active phase: SE-30; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 779, 1997, 287-297.) NIST Spectra nist ri
      1430 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 150 C; CAS no: 58430947; Active phase: Carbowax 20M; Phase thickness: 0.45 um; Data type: Kovats RI; Authors: Tudor, E.; Moldovan, D.; Zarna, N., Temperature dependence of the retention index for perfumery compounds on two carbowax-20M glass capillary columns with different film thickness. 2, Rev. Roum. Chim., 44(7), 1999, 665-675.) NIST Spectra nist ri
    • Retention Index (Linear):

      1180 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 58430947; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 193.2±8.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.9±3.0 kJ/mol
Flash Point: 71.7±9.7 °C
Index of Refraction: 1.425
Molar Refractivity: 54.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 252.96
ACD/KOC (pH 5.5): 1826.90
ACD/LogD (pH 7.4): 3.46
ACD/BCF (pH 7.4): 252.96
ACD/KOC (pH 7.4): 1826.90
Polar Surface Area: 26 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 26.8±3.0 dyne/cm
Molar Volume: 214.0±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  198.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -13.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.382  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  <25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  15.62
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59.141 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-003  atm-m3/mole
   Group Method:   2.56E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.995E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -1.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.281
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6491
   Biowin2 (Non-Linear Model)     :   0.9382
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7156  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6545  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6689
   Biowin6 (MITI Non-Linear Model):   0.7822
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1880
 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):  46.5 Pa (0.349 mm Hg)
  Log Koa (Koawin est  ): 5.281
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.45E-008 
       Octanol/air (Koa) model:  4.69E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.33E-006 
       Mackay model           :  5.16E-006 
       Octanol/air (Koa) model:  3.75E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.3105 E-12 cm3/molecule-sec
      Half-Life =     1.287 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.445 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.74E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  253.5
      Log Koc:  2.404 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.025E-001  L/mol-sec
  Kb Half-Life at pH 8:      78.232  days   
  Kb Half-Life at pH 7:       2.142  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.470 (BCF = 295.3)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  0.00256 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.705  hours
    Half-Life from Model Lake :        133  hours   (5.544 days)

 Removal In Wastewater Treatment:
    Total removal:              64.10  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    28.86  percent
    Total to Air:               35.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.12            30.9         1000       
   Water     9.83            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  3.07            8.1e+003     0          
     Persistence Time: 840 hr




                    

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