ChemSpider 2D Image | Isoamyl heptanoate | C12H24O2

Isoamyl heptanoate

  • Molecular FormulaC12H24O2
  • Average mass200.318 Da
  • Monoisotopic mass200.177628 Da
  • ChemSpider ID60314

More details:






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

109-25-1 [RN]
203-658-9 [EINECS]
3-Methylbutyl heptanoate [ACD/IUPAC Name]
3-Methylbutyl-heptanoat [German] [ACD/IUPAC Name]
Heptanoate de 3-méthylbutyle [French] [ACD/IUPAC Name]
Heptanoic acid, 3-methylbutyl ester [ACD/Index Name]
Isoamyl heptanoate
heptanoic acid 3-methylbutyl ester
Heptanoic acid,3-methylbutyl ester
iso-Amyl n-heptanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BK698490B6 [DBID]
AI3-33579 [DBID]
UNII:BK698490B6 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1317 (estimated with error: 47) NIST Spectra mainlib_160088, replib_132052, replib_284968, replib_250363
      1552 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.28 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 190 C; CAS no: 109251; Active phase: Carbowax 20M; Carrier gas: He; Data type: Kovats RI; Authors: Tressl, R.; Friese, L.; Fendesack, F.; Koppler, H., Gas chromatographic--mass spectrometric investigation of hop aroma constituents in beer, J. Agric. Food Chem., 26(6), 1978, 1422-1426.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1334 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 109251; 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
      1333 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2.5 K/min; Start T: 50 C; End T: 250 C; Start time: 5 min; CAS no: 109251; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Stashenko, E.E.; Puertas, M.A.; Combariza, M.Y., Volatile secondary metabolites from Spilanthes americana obtained by simultaneous steam distillation--solvent extraction and supercritical fluid extraction, J. Chromatogr. A, 752, 1996, 223-232.) NIST Spectra nist ri
      1548 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 109251; 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: 231.9±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.9±3.0 kJ/mol
Flash Point: 94.0±8.3 °C
Index of Refraction: 1.429
Molar Refractivity: 59.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.78
ACD/LogD (pH 5.5): 4.35
ACD/BCF (pH 5.5): 1196.44
ACD/KOC (pH 5.5): 5555.90
ACD/LogD (pH 7.4): 4.35
ACD/BCF (pH 7.4): 1196.44
ACD/KOC (pH 7.4): 5555.90
Polar Surface Area: 26 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 28.3±3.0 dyne/cm
Molar Volume: 230.5±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) =  4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  1.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0544  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.064
       log Kow used: 4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.5029 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-003  atm-m3/mole
   Group Method:   3.01E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.528E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.72  (KowWin est)
  Log Kaw used:  -1.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.756
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9348
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1950  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0567  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7564
   Biowin6 (MITI Non-Linear Model):   0.8960
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4676
 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):  6.91 Pa (0.0518 mm Hg)
  Log Koa (Koawin est  ): 5.756
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.34E-007 
       Octanol/air (Koa) model:  1.4E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.57E-005 
       Mackay model           :  3.47E-005 
       Octanol/air (Koa) model:  1.12E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.8833 E-12 cm3/molecule-sec
      Half-Life =     0.900 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.801 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.52E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  720.9
      Log Koc:  2.858 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.317E-002  L/mol-sec
  Kb Half-Life at pH 8:     150.863  days   
  Kb Half-Life at pH 7:       4.130  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.934 (BCF = 85.9)
       log Kow used: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  0.00301 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1.72  hours
    Half-Life from Model Lake :      137.4  hours   (5.726 days)

 Removal In Wastewater Treatment:
    Total removal:              78.85  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    56.88  percent
    Total to Air:               21.55  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.53            21.6         1000       
   Water     13.9            360          1000       
   Soil      74.9            720          1000       
   Sediment  8.67            3.24e+003    0          
     Persistence Time: 451 hr




                    

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