ChemSpider 2D Image | MFCD00059256 | C11H22O2

MFCD00059256

  • Molecular FormulaC11H22O2
  • Average mass186.291 Da
  • Monoisotopic mass186.161987 Da
  • ChemSpider ID20306

More details:






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

226-721-2 [EINECS]
5458-59-3 [RN]
ISOPROPYL CAPRYLATE
Isopropyl octanoate [ACD/IUPAC Name]
Isopropyl-octanoat [German] [ACD/IUPAC Name]
MFCD00059256
n-Octanoic Acid Isopropyl Ester
Octanoate d'isopropyle [French] [ACD/IUPAC Name]
Octanoic acid, 1-methylethyl ester [ACD/Index Name]
propan-2-yl octanoate
More...

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

GHK5I7U9ZD [DBID]
AI3-30981 [DBID]
NSC23737 [DBID]
UNII:GHK5I7U9ZD [DBID]
UNII-GHK5I7U9ZD [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1218 (estimated with error: 47) NIST Spectra mainlib_232529, replib_162294, replib_285532, replib_282398
      1213 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 60C=>5C/min =>220C (5min) =>3C/min =>245C(5min); CAS no: 5458593; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Khan, M.; Verma, S.C.; Srivastava, S.K.; Shawl, A.S.; Syamsundar, K.V.; Khanuja, S.P.S.; Kumar, T., Essential oil composition of Taxus wallichiana Zucc. from the Northern Himalayan region of India, Flavour Fragr. J., 21, 2006, 772-775.) NIST Spectra nist ri
      1178 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 5458593; Active phase: SPB-1; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Riu-Aumatell, M.; Castellari, M.; Lopez-Tamames, E.; Galassi, S.; Buxaderas, S., Characterisation of volatile compounds of fruit juices and nectars by HS/SPME and GC/MS, Food Chem., 87, 2004, 627-637.) NIST Spectra nist ri
      1471 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; End time: 10 min; Start time: 5 min; CAS no: 5458593; Active phase: Supelcowax; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Riu-Aumatell, M.; Castellari, M.; Lopez-Tamames, E.; Galassi, S.; Buxaderas, S., Characterisation of volatile compounds of fruit juices and nectars by HS/SPME and GC/MS, Food Chem., 87, 2004, 627-637.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1219 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 5458593; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1218 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 30C (2min) => 2C/min => 150C => 4C/min => 250C; CAS no: 5458593; Active phase: DB-1; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Takeoka, G.R.; Flath, R.A.; Guntert, M.; Jennings, W., Nectarine volatiles: vacuum steam distillation versus headspace sampling, J. Agric. Food Chem., 36, 1988, 553-560.) NIST Spectra nist ri
      1419 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 5458593; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) 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: 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: 82.9±8.3 °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): 4.16
ACD/BCF (pH 5.5): 857.23
ACD/KOC (pH 5.5): 4376.35
ACD/LogD (pH 7.4): 4.16
ACD/BCF (pH 7.4): 857.23
ACD/KOC (pH 7.4): 4376.35
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)
    BP  (exp database):  93.8 @ 10 mm Hg deg C
    VP  (exp database):  1.09E-01 mm Hg at 25 deg C

 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:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-003  atm-m3/mole
   Group Method:   2.94E-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):  14.5 Pa (0.109 mm Hg)
  Log Koa (Koawin est  ): 5.391
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06E-007 
       Octanol/air (Koa) model:  6.04E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.46E-006 
       Mackay model           :  1.65E-005 
       Octanol/air (Koa) model:  4.83E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.7630 E-12 cm3/molecule-sec
      Half-Life =     0.994 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.925 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.2E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  390.9
      Log Koc:  2.592 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.710E-002  L/mol-sec
  Kb Half-Life at pH 8:     170.326  days   
  Kb Half-Life at pH 7:       4.663  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:  0.00294 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.665  hours
    Half-Life from Model Lake :      132.6  hours   (5.525 days)

 Removal In Wastewater Treatment:
    Total removal:              68.36  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    33.26  percent
    Total to Air:               34.83  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.11            23.9         1000       
   Water     15.4            360          1000       
   Soil      78.2            720          1000       
   Sediment  3.25            3.24e+003    0          
     Persistence Time: 412 hr




                    

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