ChemSpider 2D Image | MFCD00056204 | C17H34O2

MFCD00056204

  • Molecular FormulaC17H34O2
  • Average mass270.451 Da
  • Monoisotopic mass270.255890 Da
  • ChemSpider ID455421

More details:






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

1-Pentadecanol acetate
1-Pentadecanol, acetate [ACD/Index Name]
629-58-3 [RN]
Acétate de pentadécyle [French] [ACD/IUPAC Name]
MFCD00056204
Pentadecyl acetate [ACD/IUPAC Name]
Pentadecyl-acetat [German] [ACD/IUPAC Name]
[629-58-3]
Acetic acid, pentadecyl ester
n-Pentadecyl acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

P0385_SIGMA [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1878 (estimated with error: 47) NIST Spectra mainlib_351772, replib_131341
      1857 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Start T: 180 C; CAS no: 629583; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Furr, H.C.; Zeng, S.; Clifford, A.J.; Olson, J.A., Capillary gas chromatography of retinoids (vitamin A compounds) and apo-retinoids: determination of Kovats retention indices, J. Chromatogr., 527, 1990, 406-413.) NIST Spectra nist ri
      1843 (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: 629583; 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
      1850 (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: 629583; 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 (Linear):

      1907.4 (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: 629583; 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: 312.1±5.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.3±3.0 kJ/mol
Flash Point: 140.1±7.5 °C
Index of Refraction: 1.441
Molar Refractivity: 82.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 7.62
ACD/LogD (pH 5.5): 7.57
ACD/BCF (pH 5.5): 332750.38
ACD/KOC (pH 5.5): 312108.84
ACD/LogD (pH 7.4): 7.57
ACD/BCF (pH 7.4): 332750.38
ACD/KOC (pH 7.4): 312108.84
Polar Surface Area: 26 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 30.3±3.0 dyne/cm
Molar Volume: 312.6±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) =  7.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000232  (Modified Grain method)
    Subcooled liquid VP: 0.000527 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):  0.01172
       log Kow used: 7.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012481 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.26E-003  atm-m3/mole
   Group Method:   1.41E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.044E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.25  (KowWin est)
  Log Kaw used:  -0.422  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.672
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9014
   Biowin2 (Non-Linear Model)     :   0.9939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0400  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9556  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9439
   Biowin6 (MITI Non-Linear Model):   0.9614
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8949
 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):  0.0703 Pa (0.000527 mm Hg)
  Log Koa (Koawin est  ): 7.672
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.27E-005 
       Octanol/air (Koa) model:  1.15E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00154 
       Mackay model           :  0.0034 
       Octanol/air (Koa) model:  0.000922 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.1530 E-12 cm3/molecule-sec
      Half-Life =     0.531 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.369 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00247 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.752E+004
      Log Koc:  4.244 

 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 = 2.970 (BCF = 932.3)
       log Kow used: 7.25 (estimated)

 Volatilization from Water:
    Henry LC:  0.0141 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.746  hours
    Half-Life from Model Lake :      156.9  hours   (6.54 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.66  percent
    Total to Air:                0.58  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.445           12.7         1000       
   Water     3.96            360          1000       
   Soil      29              720          1000       
   Sediment  66.6            3.24e+003    0          
     Persistence Time: 1.19e+003 hr




                    

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