ChemSpider 2D Image | 1735224 | C10H21Cl

1735224

  • Molecular FormulaC10H21Cl
  • Average mass176.727 Da
  • Monoisotopic mass176.133179 Da
  • ChemSpider ID13248

More details:






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

1002-69-3 [RN]
1735224
1-Chlordecan [German] [ACD/IUPAC Name]
1-Chlorodecane [ACD/IUPAC Name]
1-Chlorodécane [French] [ACD/IUPAC Name]
213-691-0 [EINECS]
Decane, 1-chloro- [ACD/Index Name]
Decyl chloride
MFCD00000956 [MDL number]
N-DECYL CHLORIDE
More...

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

L0HSC44E5X [DBID]
24205_FLUKA [DBID]
C32909_ALDRICH [DBID]
NSC 6088 [DBID]
NSC6088 [DBID]
UNII:L0HSC44E5X [DBID]
UNII-L0HSC44E5X [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1240 (estimated with error: 72) NIST Spectra mainlib_232398, replib_133277, replib_7128, replib_22138
      1275 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 150 C; CAS no: 1002693; Active phase: Apiezon L; Data type: Kovats RI; Authors: Jaworski, M., Wybrane przyklady stosowania systemu indeksow retencji, Przem. Chem., 61(9), 1982, 334-338.) NIST Spectra nist ri
      1246.9 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.4 m; Column type: Packed; Start T: 130 C; CAS no: 1002693; Active phase: Apolane; Carrier gas: He; Substrate: Chromosorb; Data type: Kovats RI; Authors: Riedo, F.; Fritz, D.; Tarjan, G.; Kovats, E.Sz., A tailor-made C87 hydrocarbon as a possible non-polar standard stationary phase for gas chromatography, J. Chromatogr., 126, 1976, 63-83.) NIST Spectra nist ri
      1452 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 2.8 m; Column type: Packed; Heat rate: 6 K/min; Start T: 110 C; End T: 200 C; CAS no: 1002693; Active phase: PEG-20M; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Jaworski, M.; Zolna, H., Oznaczanie alkanow, monochloroalkanow i polichloroalkanow metoda chromatografii gazowej, Chem. Anal. (Warsaw), 27, 1982, 97-105.) NIST Spectra nist ri
      1455 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2.8 m; Column type: Packed; Start T: 130 C; CAS no: 1002693; Active phase: PEG-20M; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Jaworski, M.; Zolna, H., Oznaczanie alkanow, monochloroalkanow i polichloroalkanow metoda chromatografii gazowej, Chem. Anal. (Warsaw), 27, 1982, 97-105.) NIST Spectra nist ri
      1458 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 2.8 m; Column type: Packed; Heat rate: 6 K/min; Start T: 110 C; End T: 200 C; CAS no: 1002693; Active phase: PEG-20M; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Jaworski, M.; Zolna, H., Oznaczanie alkanow, monochloroalkanow i polichloroalkanow metoda chromatografii gazowej, Chem. Anal. (Warsaw), 27, 1982, 97-105.) NIST Spectra nist ri
      1459 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2.8 m; Column type: Packed; Start T: 130 C; CAS no: 1002693; Active phase: PEG-20M; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Jaworski, M.; Zolna, H., Oznaczanie alkanow, monochloroalkanow i polichloroalkanow metoda chromatografii gazowej, Chem. Anal. (Warsaw), 27, 1982, 97-105., Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Packed; Start T: 130 C; CAS no: 1002693; Active phase: PEG-20M; Data type: Kovats RI; Authors: Jaworski, M., Wybrane przyklady stosowania systemu indeksow retencji, Przem. Chem., 61(9), 1982, 334-338.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1255 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 50C(8min) =>3C/min =>150C =>35C/min =>275C (10min); CAS no: 1002693; Active phase: SE-30; Carrier gas: N2; Data type: Normal alkane RI; Authors: Ibrahim, E.A.; Suffet, I.H., Freon FC-113, an Alternative to Methylene Chloride for Liquid-Liquid Extraction of Trace Organics from Chlorinated Drinking Water, J. Chromatogr., 454, 1988, 217-232.) NIST Spectra nist ri
      1256 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 275 C; End time: 10 min; Start time: 8 min; CAS no: 1002693; Active phase: SE-30; Carrier gas: N2; Data type: Normal alkane RI; Authors: Ibrahim, E.A.; Suffet, I.H., Freon FC-113, an Alternative to Methylene Chloride for Liquid-Liquid Extraction of Trace Organics from Chlorinated Drinking Water, J. Chromatogr., 454, 1988, 217-232.) NIST Spectra nist ri
      1257.9 (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: 1002693; 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
      1263 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 1002693; 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
      1247 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Start T: 100 C; CAS no: 1002693; Active phase: C78, Branched paraffin; Data type: Normal alkane RI; Authors: Dallos, A.; Kresz, R.; Kovats, E., Solvation properties and limiting activity coefficients of halogenated hydrocarbons in C78H158 branched saturated alkane solvent, Fluid Phase Equilib., 210, 2003, 57-67.) NIST Spectra nist ri
      1470 (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: 1002693; 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):

      1249.6 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 325 C; CAS no: 1002693; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Sun, G.; Stremple, P., Retention index characterization of flavor, fragrance, and many other compounds on DB-1 and DB-XLB, 2003.) NIST Spectra nist ri
      1257 (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: 1002693; 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
      1254 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 220 C; CAS no: 1002693; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S., Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane, J. Hi. Res. Chromatogr., 15, 1992, 105-120.) NIST Spectra nist ri
      1468 (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: 1002693; 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
      1469 (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: 1002693; 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
      1474 (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: 1002693; 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: 223.7±3.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.1±3.0 kJ/mol
Flash Point: 83.3±0.0 °C
Index of Refraction: 1.433
Molar Refractivity: 53.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.75
ACD/LogD (pH 5.5): 5.64
ACD/BCF (pH 5.5): 11335.63
ACD/KOC (pH 5.5): 27781.86
ACD/LogD (pH 7.4): 5.64
ACD/BCF (pH 7.4): 11335.63
ACD/KOC (pH 7.4): 27781.86
Polar Surface Area: 0 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 27.3±3.0 dyne/cm
Molar Volume: 205.0±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) =  5.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  218.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -13.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.11  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -31.3 deg C
    BP  (exp database):  223.4 deg C
    VP  (exp database):  9.84E-03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.133
       log Kow used: 5.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1347 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-001  atm-m3/mole
   Group Method:   1.44E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.258E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.51  (KowWin est)
  Log Kaw used:  0.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.877
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6604
   Biowin2 (Non-Linear Model)     :   0.6201
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9338  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7612  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6326
   Biowin6 (MITI Non-Linear Model):   0.6614
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6580
 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):  1.31 Pa (0.00984 mm Hg)
  Log Koa (Koawin est  ): 4.877
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.29E-006 
       Octanol/air (Koa) model:  1.85E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.26E-005 
       Mackay model           :  0.000183 
       Octanol/air (Koa) model:  1.48E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.6445 E-12 cm3/molecule-sec
      Half-Life =     1.005 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.058 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000133 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3179
      Log Koc:  3.502 

 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 = 2.540 (BCF = 346.7)
       log Kow used: 5.51 (estimated)

 Volatilization from Water:
    Henry LC:  0.105 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.364  hours
    Half-Life from Model Lake :      126.4  hours   (5.265 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.14  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    60.72  percent
    Total to Air:               37.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.26            24.1         1000       
   Water     10.3            360          1000       
   Soil      54              720          1000       
   Sediment  33.4            3.24e+003    0          
     Persistence Time: 563 hr




                    

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