ChemSpider 2D Image | 3-Chlorohexane | C6H13Cl

3-Chlorohexane

  • Molecular FormulaC6H13Cl
  • Average mass120.620 Da
  • Monoisotopic mass120.070580 Da
  • ChemSpider ID30558

More details:






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

219-072-1 [EINECS]
3-Chlorhexan [German] [ACD/IUPAC Name]
3-Chlorohexane [ACD/IUPAC Name]
3-Chlorohexane [French] [ACD/IUPAC Name]
Hexane, 3-chloro- [ACD/Index Name]
"HEXANE, 3-CHLORO-"|3-CHLOROHEXANE
[2346-81-8]
128399-27-9 [RN]
2346-81-8 [RN]
68606-33-7 [RN]
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  • Gas Chromatography
    • Retention Index (Kovats):

      758 (estimated with error: 72) NIST Spectra mainlib_114687, replib_231328
      812 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 45 m; Column type: Capillary; Start T: 90 C; CAS no: 2346818; Active phase: Apiezon L; Carrier gas: He; Data type: Kovats RI; Authors: Morishita, F.; Terashima, Y.; Ichise, M.; Kojima, T., Prediction of retention indices from molecular structures of chlorinated alkanes, J. Chromatogr. Sci., 21, 1983, 209-213.) NIST Spectra nist ri
      965 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 75 C; CAS no: 2346818; Active phase: Carbowax 20M; Carrier gas: He; Substrate: Chromosorb W AW DMC; Data type: Kovats RI; Authors: Castello, G.; D'Amato, G., Gas chromatographic separation and identification of linear and branched-chain alkyl chlorides, J. Chromatogr., 354, 1986, 65-74.) NIST Spectra nist ri
      967 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 2346818; Active phase: Carbowax 20M; Carrier gas: He; Substrate: Chromosorb W AW DMC; Data type: Kovats RI; Authors: Castello, G.; D'Amato, G., Gas chromatographic separation and identification of linear and branched-chain alkyl chlorides, J. Chromatogr., 354, 1986, 65-74.) NIST Spectra nist ri
      982 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 125 C; CAS no: 2346818; Active phase: Carbowax 20M; Carrier gas: He; Substrate: Chromosorb W AW DMC; Data type: Kovats RI; Authors: Castello, G.; D'Amato, G., Gas chromatographic separation and identification of linear and branched-chain alkyl chlorides, J. Chromatogr., 354, 1986, 65-74.) NIST Spectra nist ri
      974 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 75 m; Column type: Capillary; Start T: 90 C; CAS no: 2346818; Active phase: PEG-20M; Carrier gas: He; Data type: Kovats RI; Authors: Morishita, F.; Terashima, Y.; Ichise, M.; Kojima, T., Prediction of retention indices from molecular structures of chlorinated alkanes, J. Chromatogr. Sci., 21, 1983, 209-213.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      801 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 2346818; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Mutual Correlation between Gas-Chromatographic Retention Indices of Organic Compounds from Different Series, Zh. Anal. Khim., 54(12), 1999, 1272-1279, In original 1272-1279.) NIST Spectra nist ri
      795.2 (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: 2346818; 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
      812 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 2346818; 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

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

Density: 0.9±0.1 g/cm3
Boiling Point: 125.0±8.0 °C at 760 mmHg
Vapour Pressure: 15.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.8±3.0 kJ/mol
Flash Point: 25.0±16.5 °C
Index of Refraction: 1.412
Molar Refractivity: 34.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 3.26
ACD/BCF (pH 5.5): 176.03
ACD/KOC (pH 5.5): 1409.27
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 176.03
ACD/KOC (pH 7.4): 1409.27
Polar Surface Area: 0 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 23.5±3.0 dyne/cm
Molar Volume: 139.3±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  108.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -75.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  13.7  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  123 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  108.9
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  182.53 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-002  atm-m3/mole
   Group Method:   4.15E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.997E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  0.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.330
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5787
   Biowin2 (Non-Linear Model)     :   0.3643
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7594  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5731  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4528
   Biowin6 (MITI Non-Linear Model):   0.4090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5744
 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):  1.69E+003 Pa (12.7 mm Hg)
  Log Koa (Koawin est  ): 3.330
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E-009 
       Octanol/air (Koa) model:  5.25E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.4E-008 
       Mackay model           :  1.42E-007 
       Octanol/air (Koa) model:  4.2E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.3485 E-12 cm3/molecule-sec
      Half-Life =     3.194 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    38.331 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.03E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  241.3
      Log Koc:  2.382 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.532E-013  L/mol-sec
  Kb Half-Life at pH 8: 8.673E+010  years  
  Kb Half-Life at pH 7: 8.673E+011  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.971 (BCF = 93.49)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  0.0338 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.14  hours
    Half-Life from Model Lake :      104.5  hours   (4.355 days)

 Removal In Wastewater Treatment:
    Total removal:              93.26  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     6.91  percent
    Total to Air:               86.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       24.4            76.7         1000       
   Water     37.7            360          1000       
   Soil      36.3            720          1000       
   Sediment  1.57            3.24e+003    0          
     Persistence Time: 164 hr




                    

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