ChemSpider 2D Image | MI3885000 | C17H36O

MI3885000

  • Molecular FormulaC17H36O
  • Average mass256.467 Da
  • Monoisotopic mass256.276611 Da
  • ChemSpider ID14348

More details:






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

1454-85-9 [RN]
1-Heptadecanol [ACD/Index Name] [ACD/IUPAC Name]
1-Heptadecanol [German] [ACD/Index Name] [ACD/IUPAC Name]
1-Heptadécanol [French] [ACD/IUPAC Name]
1-heptadecyl alcohol
267-008-6 [EINECS]
Heptadecan-1-ol
HEPTADECYL ALCOHOL
MFCD00002822 [MDL number]
MI3885000
More...

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

N3IL85TMCX [DBID]
241695_ALDRICH [DBID]
258768_ALDRICH [DBID]
74723_FLUKA [DBID]
Adol 68 [DBID]
AI3-01234 [DBID]
AI3-01330 [DBID]
Aldol 62 [DBID]
Alfol 18 [DBID]
BRN 1362907 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1954 (estimated with error: 41) NIST Spectra mainlib_351786, replib_12450, replib_160952, replib_231658
      1974 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 240 C; CAS no: 1454859; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Hanai, T.; Hong, C., Structure-retention correlation in CGC, J. Hi. Res. Chromatogr., 12, 1989, 327-332.) NIST Spectra nist ri
      1979 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 240 C; CAS no: 1454859; Active phase: CP Sil 5 CB; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Hanai, T.; Hong, C., Structure-retention correlation in CGC, J. Hi. Res. Chromatogr., 12, 1989, 327-332.) NIST Spectra nist ri
      1986 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 1454859; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Palmeira, S.F., Jr.; Moura, F.S.; Alves, V.L.; de Oliveira, F.M.; Bento, E.S.; Conserva, L.M.; Andrade, E.H.A., Neutral components from hexane extracts of Croton sellowii, Flavour Fragr. J., 19, 2004, 69-71.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1993 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40 0C (5 min) ^ 20 0C/min -> 60 0C (5 min) ^ 4 0C/min -> 250 0C (10 min); CAS no: 1454859; Active phase: BPX-5; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Madruga, M.S.; Arruda, S.G.B.; Narain, N.; Souza, J.G., Castration and slaughter age effects on panel assessment and aroma compounds of the "mestico" goat meat, Meat Sci., 56, 2000, 117-125.) NIST Spectra nist ri
      1949 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 250 C; End time: 30 min; Start time: 3 min; CAS no: 1454859; Active phase: Ultra-2; Carrier gas: He; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: King, M.-F.; Matthews, M.A.; Rule, D.C.; Field, R.A., Effect of beef packaging method on volatile compounds developed by oven roasting or microwave cooking, J. Agric. Food Chem., 43, 1995, 773-778.) NIST Spectra nist ri
      2498 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 220 C; Start time: 10 min; CAS no: 1454859; Active phase: Innowax FSC; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Lourens, A.C.U.; Reddy, D.; Baser, K.H.C.; Viljoen, A.M.; Van Vuuren, S.F., In vitro Biological Activity and Essential Oil Composition of Four Indigenous South Africal Helichrysum Species, J. Ethnopharmacol., 95, 2004, 253-258.) NIST Spectra nist ri
    • Retention Index (Linear):

      1941 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 230 C; End time: 30 min; CAS no: 1454859; Active phase: RTX-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Muselli, A.; Rossi, P.-G.; Desjobert, J.-M.; Bernardini, A.-F.; Berti, L.; Costa, J., Chemical composition and antibacterial activity of Otanthus maritimus (L.) Hoffmanns. & Link essential oils from Corsica, Flavour Fragr. J., 22, 2007, 217-223.) NIST Spectra nist ri
      1968 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 40C(3min)=>8C/min=>200(1min)=>5C/min=>300C(25min); CAS no: 1454859; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 903, 2000, 117-143.) NIST Spectra nist ri
      1960 (Program type: Complex; Column... (show more) class: Standard non-polar; Column length: 3.05 m; Column type: Packed; Description: 40C(5min)=>10C/min =>200C or 250C (60min); CAS no: 1454859; Active phase: SE-30; Substrate: Supelcoport; Chromosorb; Data type: Linear RI; Authors: Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 436, 1988, 137-172., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 40 C; End T: 250 C; Start time: 4 min; CAS no: 1454859; Active phase: DB-1; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T., A method for tentative identificatoin of unknown gas chromatographic peaks by retention index, J. Radioanal. Nucl. Chem., 160(2), 1992, 449-460., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 1454859; Active phase: Methyl Silicone; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Maltby, D., Prediction of retention indexes. III. Silylated derivatives of polar compounds, J. Chromatogr., 586, 1991, 113-129.) NIST Spectra nist ri
      1993.1 (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: 1454859; 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
      1975 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 1454859; Active phase: Mega 5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Condurso, C.; Verzera, A.; Romeo, V.; Ziino, M.; Trozzi, A.; Ragusa, S., The leaf volatile constituents of Isatis tinctoria by solid-phase microextraction and gas chromatography/mass spectrometry, Planta Medica, 72, 2006, 924-928.) NIST Spectra nist ri
      2451 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 45C(5min) =>10C/min =>80C =>2C/min =>240C; CAS no: 1454859; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Condurso, C.; Verzera, A.; Romeo, V.; Ziino, M.; Trozzi, A.; Ragusa, S., The leaf volatile constituents of Isatis tinctoria by solid-phase microextraction and gas chromatography/mass spectrometry, Planta Medica, 72, 2006, 924-928.) NIST Spectra nist ri
      2524 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; End time: 60 min; CAS no: 1454859; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Yoshimura, Y.; Yoshimura, T.; Noda, K.; Osajima, Y., Volatile flavor compounds of sweetened condensed milk, J. Food Sci., 66(6), 2001, 804-807.) NIST Spectra nist ri
      2496 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 40C(3min)=>8C/min=>200(1min)=>5C/min=>300C(25min); Heat rate: 5 K/min; Start T: 40 C; End T: 220 C; End time: 30 min; Start time: 3 min; CAS no: 1454859; Active phase: HP-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 903, 2000, 117-143.) NIST Spectra nist ri
      2475 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 3.05 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 40 C; End T: 200 C; End time: 60 min; CAS no: 1454859; Active phase: Carbowax 20M; Data type: Linear RI; Authors: Peng, C.T., A method for tentative identificatoin of unknown gas chromatographic peaks by retention index, J. Radioanal. Nucl. Chem., 160(2), 1992, 449-460., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; Heat rate: 8 K/min; Start T: 40 C; End T: 200 C; End time: 60 min; Start time: 4 min; CAS no: 1454859; Active phase: Carbowax 20M; Substrate: Supelcoport; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 586, 1991, 85-112., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; Heat rate: 8 K/min; Start T: 40 C; End T: 200 C; Start time: 4 min; CAS no: 1454859; Active phase: Carbowax 20M; Substrate: Supelcoport; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Maltby, D., Prediction of retention indexes. III. Silylated derivatives of polar compounds, J. Chromatogr., 586, 1991, 113-129.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.8±0.1 g/cm3
Boiling Point: 308.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 63.6±6.0 kJ/mol
Flash Point: 136.4±5.2 °C
Index of Refraction: 1.450
Molar Refractivity: 82.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 7.78
ACD/LogD (pH 5.5): 7.29
ACD/BCF (pH 5.5): 205671.56
ACD/KOC (pH 5.5): 221179.89
ACD/LogD (pH 7.4): 7.29
ACD/BCF (pH 7.4): 205671.56
ACD/KOC (pH 7.4): 221179.89
Polar Surface Area: 20 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 31.3±3.0 dyne/cm
Molar Volume: 306.7±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) =  7.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.64E-006  (Modified Grain method)
    MP  (exp database):  53.8 deg C
    BP  (exp database):  333 deg C
    Subcooled liquid VP: 1.59E-005 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):  0.04759
       log Kow used: 7.23 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.008 mg/L (25 deg C)
        Exper. Ref:  YAWS,CL ET AL (1990A)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.022178 mg/L
    Wat Sol (Exper. database match) =  0.01
       Exper. Ref:  YAWS,CL ET AL (1990A)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.97E-004  atm-m3/mole
   Group Method:   8.68E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.127E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.23  (KowWin est)
  Log Kaw used:  -1.790  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.020
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8926
   Biowin2 (Non-Linear Model)     :   0.9112
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0907  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8762  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9013
   Biowin6 (MITI Non-Linear Model):   0.9533
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9874
 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):  0.00212 Pa (1.59E-005 mm Hg)
  Log Koa (Koawin est  ): 9.020
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00142 
       Octanol/air (Koa) model:  0.000257 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0486 
       Mackay model           :  0.102 
       Octanol/air (Koa) model:  0.0201 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.2596 E-12 cm3/molecule-sec
      Half-Life =     0.423 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.081 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0752 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6982
      Log Koc:  3.844 

 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 = 3.001 (BCF = 1003)
       log Kow used: 7.23 (estimated)

 Volatilization from Water:
    Henry LC:  0.000397 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.996  hours
    Half-Life from Model Lake :      177.9  hours   (7.412 days)

 Removal In Wastewater Treatment:
    Total removal:              93.93  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.13  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.355           10.2         1000       
   Water     3.98            360          1000       
   Soil      29              720          1000       
   Sediment  66.6            3.24e+003    0          
     Persistence Time: 1.21e+003 hr




                    

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