ChemSpider 2D Image | Cetyl Chloride | C16H33Cl

Cetyl Chloride

  • Molecular FormulaC16H33Cl
  • Average mass260.886 Da
  • Monoisotopic mass260.227081 Da
  • ChemSpider ID19747

More details:






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

1-Chlorhexadecan [German] [ACD/IUPAC Name]
1-Chlorohexadecane [ACD/IUPAC Name]
1-Chlorohexadécane [French] [ACD/IUPAC Name]
225-461-7 [EINECS]
4860-03-1 [RN]
Cetyl Chloride
chlorohexadecane
Hexadecane, 1-chloro- [ACD/Index Name]
Hexadecyl chloride
MFCD00000959 [MDL number]
More...

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

WQ5ZKS3EK3 [DBID]
245623_ALDRICH [DBID]
24750_FLUKA [DBID]
NCIOpen2_002284 [DBID]
NSC 57106 [DBID]
NSC43727 [DBID]
NSC57106 [DBID]
UNII:WQ5ZKS3EK3 [DBID]
UNII-WQ5ZKS3EK3 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B23406
      IRRITANT Matrix Scientific 098219
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B23406
  • Gas Chromatography
    • Retention Index (Kovats):

      1837 (estimated with error: 72) NIST Spectra mainlib_231695, replib_107483, replib_155040
    • Retention Index (Lee):

      277.6 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; CAS no: 4860031; Active phase: DB-5MS; Data type: Lee RI; Authors: Aracil, I.; Font, R.; Conesa, J.A., Semivolatile and volatile compounds from the pyrolysis and combustion of polyvinyl chloride, J. Anal. Appl. Pyrolysis, 74, 2005, 465-478.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1871.2 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 20 C; End T: 200 C; Start time: 5 min; CAS no: 4860031; Active phase: Methyl Silicone; Carrier gas: N2; Data type: Normal alkane RI; Authors: Yasuhara, A.; Morita, M.; Fuwa, K., Temperature-programmed retention indices of 221 halogenated organic compounds with 1-bromoalkanes as references, J. Chromatogr., 328, 1985, 35-48.) NIST Spectra nist ri
      1861 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 4860031; Active phase: Apiezon L; Data type: Normal alkane RI; Authors: Arruda, A.C.S.; Junkes, B. da.S.; Souza, E.S.; Yunes, R.A.; Heizen, V.E.F., Semi-Emlirical Topological Index to Predict Properties of Halogenated Aliphatic Compounds, J. Chemometrics, 22(3-4), 2008, 186-194.) NIST Spectra nist ri
      2078 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 1.6 m; Column type: Packed; Heat rate: 5 K/min; Start T: 100 C; End T: 220 C; Start time: 1 min; CAS no: 4860031; Active phase: Carbowax 20M-TPA; Carrier gas: Ar; Substrate: Chromosorb W AW DMCS; Data type: Normal alkane RI; Authors: Szymanowski, J.; Kusz, P.; Dziwinski, E.; Szewczyk, H.; Pyzalski, K., Degradation and Analysis of Polyoxyethylene Monoalkyl Ethers in the Presence of Acetyl Chloride and Ferric Chloride, J. Chromatogr., 469, 1989, 197-208.) NIST Spectra nist ri
    • Retention Index (Linear):

      1873 (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: 4860031; 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
      2099 (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: 4860031; 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
      2104 (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)=>5C/min=>220(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: 4860031; Active phase: DB-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
      2094 (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: 4860031; 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.) 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: 321.8±5.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.1±3.0 kJ/mol
Flash Point: 138.1±3.4 °C
Index of Refraction: 1.446
Molar Refractivity: 81.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 8.94
ACD/LogD (pH 5.5): 8.72
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1321353.13
ACD/LogD (pH 7.4): 8.72
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1321353.13
Polar Surface Area: 0 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 29.3±3.0 dyne/cm
Molar Volume: 304.0±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) =  8.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  37.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000602  (Modified Grain method)
    MP  (exp database):  17.9 deg C
    BP  (exp database):  322 deg C
    VP  (exp database):  6.20E-05 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.001242
       log Kow used: 8.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0010044 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.75E-001  atm-m3/mole
   Group Method:   1.14E+000  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.664E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.45  (KowWin est)
  Log Kaw used:  1.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.079
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6204
   Biowin2 (Non-Linear Model)     :   0.3307
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7478  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6398  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6787
   Biowin6 (MITI Non-Linear Model):   0.6935
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8140
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00827 Pa (6.2E-005 mm Hg)
  Log Koa (Koawin est  ): 7.079
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000363 
       Octanol/air (Koa) model:  2.94E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0129 
       Mackay model           :  0.0282 
       Octanol/air (Koa) model:  0.000235 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.1228 E-12 cm3/molecule-sec
      Half-Life =     0.559 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.712 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0206 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.252E+005
      Log Koc:  5.097 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.044E-013  L/mol-sec
  Kb Half-Life at pH 8: 2.104E+011  years  
  Kb Half-Life at pH 7: 2.104E+012  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.319 (BCF = 20.86)
       log Kow used: 8.45 (estimated)

 Volatilization from Water:
    Henry LC:  0.575 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.65  hours
    Half-Life from Model Lake :      153.4  hours   (6.393 days)

 Removal In Wastewater Treatment:
    Total removal:              94.25  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    92.03  percent
    Total to Air:                1.46  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.176           13.4         1000       
   Water     1.91            900          1000       
   Soil      28              1.8e+003     1000       
   Sediment  69.9            8.1e+003     0          
     Persistence Time: 3.09e+003 hr




                    

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