ChemSpider 2D Image | MFCD00085203 | C8H16O2

MFCD00085203

  • Molecular FormulaC8H16O2
  • Average mass144.211 Da
  • Monoisotopic mass144.115036 Da
  • ChemSpider ID455530

More details:






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

1-Methylethyl 2-methylbutanoate
266-411-4 [EINECS]
2-Méthylbutanoate d'isopropyle [French] [ACD/IUPAC Name]
66576-71-4 [RN]
Butanoic acid, 2-methyl-, 1-methylethyl ester [ACD/Index Name]
Isopropyl 2-methylbutanoate [ACD/IUPAC Name]
Isopropyl 2-Methylbutyrate
Isopropyl-2-methylbutanoat [German] [ACD/IUPAC Name]
MFCD00085203
propan-2-yl 2-methylbutanoate
More...

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

3429OS9G6T [DBID]
3699 [DBID]
UNII:3429OS9G6T [DBID]
AI3-33626 [DBID]
FEMA No. 3699 [DBID]
W369918_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      856 (estimated with error: 47) NIST Spectra mainlib_372722, replib_250012
      1052 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 66576714; Active phase: Carbowax 20M; Substrate: Chromosorb WAW (60-80 mesh); Data type: Kovats RI; Authors: Chastrette, M.; Heintz, M.; Druilhe, A.; Lefort, D., Analyse chromatographique d'esters aliphatiques satures. Relations retention-structure et prevision de la retention, Bull. Soc. Chim. Fr., , 1974, 1852-1856.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      960 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 30C(3min) => 5C/min => 80C=>4C/min =>95C=> 5C/min =>115C=> 10C/min =>200C; CAS no: 66576714; Active phase: SPB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Crook, L.R.; Boylston, T.D.; Glatz, B.A., Effect of gas environment and sorbate addition on flavor characteristics of irradiated apple cider during storage, J. Agric. Food Chem., 52, 2004, 6997-7004.) NIST Spectra nist ri
      1061 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min) => 4C/min =>220C(10min) =>1C/min =>240C; CAS no: 66576714; Active phase: Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Baser, K.H.C.; Demirei, B.; Ozek, T.; Akalin, E.; Ozhatay, N., Micro-distilled volatile compounds from Ferulago species growing in Western Turkey, Pharm. Biol., 40(6), 2002, 466-471.) 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: 144.4±8.0 °C at 760 mmHg
Vapour Pressure: 5.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.1±3.0 kJ/mol
Flash Point: 32.2±0.0 °C
Index of Refraction: 1.410
Molar Refractivity: 40.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 29.84
ACD/KOC (pH 5.5): 395.61
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 29.84
ACD/KOC (pH 7.4): 395.61
Polar Surface Area: 26 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 25.4±3.0 dyne/cm
Molar Volume: 164.8±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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  143.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -55.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.34  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  412.1
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1273 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.23E-004  atm-m3/mole
   Group Method:   1.62E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.459E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -1.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.209
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8531
   Biowin2 (Non-Linear Model)     :   0.9936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0207  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8686  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5766
   Biowin6 (MITI Non-Linear Model):   0.7533
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3839
 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):  653 Pa (4.9 mm Hg)
  Log Koa (Koawin est  ): 4.209
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.59E-009 
       Octanol/air (Koa) model:  3.97E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.66E-007 
       Mackay model           :  3.67E-007 
       Octanol/air (Koa) model:  3.18E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.6617 E-12 cm3/molecule-sec
      Half-Life =     1.889 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.670 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.67E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  55.85
      Log Koc:  1.747 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.092E-002  L/mol-sec
  Kb Half-Life at pH 8:       2.011  years  
  Kb Half-Life at pH 7:      20.114  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.365 (BCF = 23.16)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  0.00162 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.659  hours
    Half-Life from Model Lake :      118.8  hours   (4.95 days)

 Removal In Wastewater Treatment:
    Total removal:              41.55  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     2.72  percent
    Total to Air:               38.76  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       11.1            45.3         1000       
   Water     28.3            360          1000       
   Soil      60.3            720          1000       
   Sediment  0.266           3.24e+003    0          
     Persistence Time: 237 hr




                    

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