ChemSpider 2D Image | Pelargonone | C17H34O

Pelargonone

  • Molecular FormulaC17H34O
  • Average mass254.451 Da
  • Monoisotopic mass254.260971 Da
  • ChemSpider ID10425

More details:






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

208-734-5 [EINECS]
540-08-9 [RN]
9-Heptadecanon [German] [ACD/IUPAC Name]
9-Heptadecanone [ACD/Index Name]
9-Heptadécanone [French] [ACD/IUPAC Name]
Heptadecan-9-one [ACD/IUPAC Name]
Pelargonone
[540-08-9]
More...

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

BRN 1707117 [DBID]
NSC 7336 [DBID]
NSC7336 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar L01630
  • Gas Chromatography
    • Retention Index (Kovats):

      1847 (estimated with error: 57) NIST Spectra mainlib_114350, replib_12448, replib_233152, replib_12340
    • Retention Index (Normal Alkane):

      1846 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 540089; Active phase: Polydimethyl siloxane; Data type: Normal alkane RI; Authors: Junkes, B.S.; Castanho, R.D.M.; Amboni, C.; Yunes, R.A.; Heinzen, V.E.F., Semiempirical Topological Index: A Novel Molecular Descriptor for Quantitative Structure-Retention Relationship Studies, Internet Electronic Journal of Molecular Design, 2(1), 2003, 33-49.) NIST Spectra nist ri
      1866 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.26 mm; Column length: 54 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 240 C; End time: 0 min; Start time: 0 min; CAS no: 540089; Active phase: OV-101; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Ventura, K., Gas Chromatographic Identification of Volatile Products of Thermal Degradation of Bitumen, Zh. Prikl. Khim. (Rus.), , 1991, 1974-1979, In original 1974-1979.) NIST Spectra nist ri
      1860.8 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 45 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 250 C; CAS no: 540089; Active phase: SE-30; Carrier gas: He; Data type: Normal alkane RI; Authors: Raymer, J.; Wiesler, D.; Novotny, M., Structure-retention studies of model ketones by capillary gas chromatography, J. Chromatogr., 325, 1985, 13-22.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.8±0.1 g/cm3
Boiling Point: 322.7±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.5±3.0 kJ/mol
Flash Point: 83.6±14.6 °C
Index of Refraction: 1.441
Molar Refractivity: 80.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 7.28
ACD/LogD (pH 5.5): 6.95
ACD/BCF (pH 5.5): 112521.30
ACD/KOC (pH 5.5): 143632.36
ACD/LogD (pH 7.4): 6.95
ACD/BCF (pH 7.4): 112521.30
ACD/KOC (pH 7.4): 143632.36
Polar Surface Area: 17 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 29.5±3.0 dyne/cm
Molar Volume: 306.3±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) =  6.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0221  (Modified Grain method)
    MP  (exp database):  53 deg C
    BP  (exp database):  251.5 deg C
    Subcooled liquid VP: 0.0401 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):  0.04767
       log Kow used: 6.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.035538 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E-003  atm-m3/mole
   Group Method:   4.99E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.552E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.64  (KowWin est)
  Log Kaw used:  -0.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.610
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8501
   Biowin2 (Non-Linear Model)     :   0.9328
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2110  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9965  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7655
   Biowin6 (MITI Non-Linear Model):   0.8874
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0135
 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):  5.35 Pa (0.0401 mm Hg)
  Log Koa (Koawin est  ): 7.610
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.61E-007 
       Octanol/air (Koa) model:  1E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.03E-005 
       Mackay model           :  4.49E-005 
       Octanol/air (Koa) model:  0.000799 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.6206 E-12 cm3/molecule-sec
      Half-Life =     0.434 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.213 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.26E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.146E+004
      Log Koc:  4.059 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.913 (BCF = 818.7)
       log Kow used: 6.64 (estimated)

 Volatilization from Water:
    Henry LC:  0.00499 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.815  hours
    Half-Life from Model Lake :      153.6  hours   (6.398 days)

 Removal In Wastewater Treatment:
    Total removal:              93.73  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    92.12  percent
    Total to Air:                0.85  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.443           10.4         1000       
   Water     4.63            360          1000       
   Soil      32.2            720          1000       
   Sediment  62.7            3.24e+003    0          
     Persistence Time: 1.07e+003 hr




                    

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