ChemSpider 2D Image | Hexyl 2-methylbutyrate | C11H22O2

Hexyl 2-methylbutyrate

  • Molecular FormulaC11H22O2
  • Average mass186.291 Da
  • Monoisotopic mass186.161987 Da
  • ChemSpider ID23221

More details:

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

10032-15-2 [RN]
233-106-2 [EINECS]
2-Méthylbutanoate d'hexyle [French] [ACD/IUPAC Name]
Butanoic acid, 2-methyl-, hexyl ester [ACD/Index Name]
Hexyl 2-methylbutanoate [ACD/IUPAC Name]
Hexyl 2-methylbutyrate
Hexyl-2-methylbutanoat [German] [ACD/IUPAC Name]
144810-17-3 [RN]
2-Methylbutanoic acid, n-hexyl ester
Butyric acid, 2-methyl-, hexyl ester

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

3499 [DBID]
AI3-33623 [DBID]
BRN 1856407 [DBID]
FEMA No. 3499 [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: 214.2±8.0 °C at 760 mmHg
    Vapour Pressure: 0.2±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 45.0±3.0 kJ/mol
    Flash Point: 83.9±0.0 °C
    Index of Refraction: 1.425
    Molar Refractivity: 54.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.24
    ACD/LogD (pH 5.5): 4.07
    ACD/BCF (pH 5.5): 733.02
    ACD/KOC (pH 5.5): 3912.47
    ACD/LogD (pH 7.4): 4.07
    ACD/BCF (pH 7.4): 733.02
    ACD/KOC (pH 7.4): 3912.47
    Polar Surface Area: 26 Å2
    Polarizability: 21.7±0.5 10-24cm3
    Surface Tension: 27.9±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) =  4.23
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  218.34  (Adapted Stein & Brown method)
        Melting Pt (deg C):  -9.14  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.143  (Mean VP of Antoine & Grain methods)
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  12.56
           log Kow used: 4.23 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  24.028 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.69E-003  atm-m3/mole
       Group Method:   2.74E-003  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  2.791E-003 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.23  (KowWin est)
      Log Kaw used:  -1.161  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  5.391
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9415
       Biowin2 (Non-Linear Model)     :   0.9981
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.2260  (weeks       )
       Biowin4 (Primary Survey Model) :   4.0770  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.7487
       Biowin6 (MITI Non-Linear Model):   0.8937
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4416
     Ready Biodegradability Prediction:   YES
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  17.7 Pa (0.133 mm Hg)
      Log Koa (Koawin est  ): 5.391
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.69E-007 
           Octanol/air (Koa) model:  6.04E-008 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  6.11E-006 
           Mackay model           :  1.35E-005 
           Octanol/air (Koa) model:  4.83E-006 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   9.6165 E-12 cm3/molecule-sec
          Half-Life =     1.112 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    13.347 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 9.82E-006 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  418
          Log Koc:  2.621 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.233E-002  L/mol-sec
      Kb Half-Life at pH 8:       1.782  years  
      Kb Half-Life at pH 7:      17.815  years  
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.556 (BCF = 359.6)
           log Kow used: 4.23 (estimated)
     Volatilization from Water:
        Henry LC:  0.00274 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:      1.684  hours
        Half-Life from Model Lake :      132.8  hours   (5.534 days)
     Removal In Wastewater Treatment:
        Total removal:              67.37  percent
        Total biodegradation:        0.26  percent
        Total sludge adsorption:    33.54  percent
        Total to Air:               33.56  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       3.35            26.7         1000       
       Water     15.4            360          1000       
       Soil      78              720          1000       
       Sediment  3.24            3.24e+003    0          
         Persistence Time: 415 hr

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