ChemSpider 2D Image | Heptadecyl acetate | C19H38O2

Heptadecyl acetate

  • Molecular FormulaC19H38O2
  • Average mass298.504 Da
  • Monoisotopic mass298.287170 Da
  • ChemSpider ID63159

More details:






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

1-Heptadecanol, acetate [ACD/Index Name]
212-492-6 [EINECS]
Acétate d'heptadécyle [French] [ACD/IUPAC Name]
Heptadecyl acetate [ACD/IUPAC Name]
Heptadecyl-acetat [German] [ACD/IUPAC Name]
[822-20-8]
1-Heptadecyl acetate
822-20-8 [RN]
ACETIC ACID N-HEPTADECYL ESTER
ACETICACIDN-HEPTADECYLESTER
More...

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

AI3-35923 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2077 (estimated with error: 47) NIST Spectra mainlib_351774, replib_36107, replib_237487
      2089 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.23 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 822208; Active phase: OV-101; Data type: Kovats RI; Authors: Ohnishi, S.; Shibamoto, T., Volatile compounds from heated beef fat and beef fat with glycine, J. Agric. Food Chem., 32, 1984, 987-992.) NIST Spectra nist ri
      2093 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.23 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 822208; Active phase: OV-101; Data type: Kovats RI; Authors: Ohnishi, S.; Shibamoto, T., Volatile compounds from heated beef fat and beef fat with glycine, J. Agric. Food Chem., 32, 1984, 987-992.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2453 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: 35C(5min)=> 2.5C/min =>150C => 5C/min=>240C (20min); CAS no: 822208; Active phase: NB-351; Carrier gas: He; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Kerrola, K.M.; Kallio, H.P., Extraction of volatile compounds of angelica (Angelica archangelica L.) root by liquid carbon dioxide, J. Agric. Food Chem., 42, 1994, 2235-2245.) NIST Spectra nist ri
    • Retention Index (Linear):

      2106.8 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 822208; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zheng, Y.; White, E., 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: 334.3±5.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.7±3.0 kJ/mol
Flash Point: 151.5±7.5 °C
Index of Refraction: 1.444
Molar Refractivity: 91.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 8.68
ACD/LogD (pH 5.5): 8.58
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1108957.00
ACD/LogD (pH 7.4): 8.58
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1108957.00
Polar Surface Area: 26 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 30.6±3.0 dyne/cm
Molar Volume: 345.6±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) =  8.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.02E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00014 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.001172
       log Kow used: 8.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0011617 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-002  atm-m3/mole
   Group Method:   2.81E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.347E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.23  (KowWin est)
  Log Kaw used:  -0.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.406
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8880
   Biowin2 (Non-Linear Model)     :   0.9909
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9780  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9151  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9593
   Biowin6 (MITI Non-Linear Model):   0.9632
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9469
 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):  0.0187 Pa (0.00014 mm Hg)
  Log Koa (Koawin est  ): 8.406
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000161 
       Octanol/air (Koa) model:  6.25E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00577 
       Mackay model           :  0.0127 
       Octanol/air (Koa) model:  0.00498 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.9791 E-12 cm3/molecule-sec
      Half-Life =     0.465 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.586 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00923 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.961E+004
      Log Koc:  4.775 

 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 = 1.624 (BCF = 42.07)
       log Kow used: 8.23 (estimated)

 Volatilization from Water:
    Henry LC:  0.0281 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.799  hours
    Half-Life from Model Lake :      164.5  hours   (6.854 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.374           11.2         1000       
   Water     3.76            360          1000       
   Soil      28              720          1000       
   Sediment  67.8            3.24e+003    0          
     Persistence Time: 1.24e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement