ChemSpider 2D Image | 9-Decen-1-yl acetate | C12H22O2

9-Decen-1-yl acetate

  • Molecular FormulaC12H22O2
  • Average mass198.302 Da
  • Monoisotopic mass198.161987 Da
  • ChemSpider ID36394

More details:






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

1VO9U1 [WLN]
256-784-1 [EINECS]
50816-18-7 [RN]
9-Decen-1-ol, acetate [ACD/Index Name]
9-Decen-1-yl acetate [ACD/IUPAC Name]
9-Decen-1-yl-acetat [German] [ACD/IUPAC Name]
9-Decenyl acetate
Acétate de 9-décén-1-yle [French] [ACD/IUPAC Name]
Acetic acid 9-decenyl ester
More...

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

I999R8F793 [DBID]
AI3-34397 [DBID]
BRN 1765355 [DBID]
UNII:I999R8F793 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1371 (estimated with error: 47) NIST Spectra mainlib_352650, replib_236917, replib_131958, replib_285155
      1378.6 (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: 50816187; 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
      1755 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 150 C; CAS no: 50816187; 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 (Normal Alkane):

      1431 (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: 5 K/min; Start T: 60 C; End T: 250 C; End time: 10 min; CAS no: 50816187; Active phase: DB-1; Carrier gas: Nitrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Sonboli, A.; Kanani, M.R.; Yousefzadi, M.; Mojarrad, M., Biological activity and composition of the essential oil of Tetrataenium nephrophyllum (Apiaceae) from Iran, Natural Product Communications, 2(12), 2007, 1249-1252.) NIST Spectra nist ri
      1383 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 50816187; 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
      1722 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 50816187; 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
    • Retention Index (Linear):

      1359 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 245 C; End time: 20 min; Start time: 3 min; CAS no: 50816187; Active phase: DB-1; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Brat, P.; Brillouet, J.-M.; Reynes, M.; Cogat, P.-O.; Olle, D., Free volatile components of passion fruit puree obtained by flash vacuum-expansion, J. Agric. Food Chem., 48, 2000, 6210-6214.) NIST Spectra nist ri
      1399.3 (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: 50816187; 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., 2008.) 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: 261.8±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.0±3.0 kJ/mol
Flash Point: 106.9±17.2 °C
Index of Refraction: 1.438
Molar Refractivity: 59.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.45
ACD/LogD (pH 5.5): 4.37
ACD/BCF (pH 5.5): 1236.05
ACD/KOC (pH 5.5): 5686.95
ACD/LogD (pH 7.4): 4.37
ACD/BCF (pH 7.4): 1236.05
ACD/KOC (pH 7.4): 5686.95
Polar Surface Area: 26 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 29.2±3.0 dyne/cm
Molar Volume: 225.2±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  246.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.033  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.709
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5857 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-003  atm-m3/mole
   Group Method:   7.92E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.829E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -1.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.826
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8273
   Biowin2 (Non-Linear Model)     :   0.9862
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9011  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7906  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8802
   Biowin6 (MITI Non-Linear Model):   0.9420
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9157
 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):  4.27 Pa (0.032 mm Hg)
  Log Koa (Koawin est  ): 5.826
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.03E-007 
       Octanol/air (Koa) model:  1.64E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.54E-005 
       Mackay model           :  5.62E-005 
       Octanol/air (Koa) model:  1.32E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.8074 E-12 cm3/molecule-sec
      Half-Life =     0.283 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.395 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 4.08E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  821
      Log Koc:  2.914 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.568E-002  L/mol-sec
  Kb Half-Life at pH 8:     175.623  days   
  Kb Half-Life at pH 7:       4.808  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.886 (BCF = 76.84)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  0.000792 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.478  hours
    Half-Life from Model Lake :      145.1  hours   (6.046 days)

 Removal In Wastewater Treatment:
    Total removal:              69.36  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    59.76  percent
    Total to Air:                9.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.718           5.24         1000       
   Water     15.1            360          1000       
   Soil      76              720          1000       
   Sediment  8.2             3.24e+003    0          
     Persistence Time: 452 hr




                    

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