ChemSpider 2D Image | 2-Chlorononane | C9H19Cl

2-Chlorononane

  • Molecular FormulaC9H19Cl
  • Average mass162.700 Da
  • Monoisotopic mass162.117523 Da
  • ChemSpider ID121166

More details:






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

2216-36-6 [RN]
2-Chlornonan [German] [ACD/IUPAC Name]
2-Chlorononane [ACD/IUPAC Name]
2-Chlorononane [French] [ACD/IUPAC Name]
Nonane, 2-chloro- [ACD/Index Name]

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

  • Gas Chromatography
    • Retention Index (Kovats):

      1106 (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: 2216366; 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
      1275 (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: 2216366; 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):

      1106 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 2216366; 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
    • Retention Index (Linear):

      1099 (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: 2216366; 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

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

Density: 0.9±0.1 g/cm3
Boiling Point: 195.6±8.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.4±3.0 kJ/mol
Flash Point: 65.1±16.5 °C
Index of Refraction: 1.428
Molar Refractivity: 48.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.04
ACD/LogD (pH 5.5): 4.80
ACD/BCF (pH 5.5): 2598.38
ACD/KOC (pH 5.5): 9679.21
ACD/LogD (pH 7.4): 4.80
ACD/BCF (pH 7.4): 2598.38
ACD/KOC (pH 7.4): 9679.21
Polar Surface Area: 0 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 25.9±3.0 dyne/cm
Molar Volume: 188.9±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) =  4.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  175.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -39.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.005
       log Kow used: 4.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.0289 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.91E-002  atm-m3/mole
   Group Method:   1.17E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.307E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.94  (KowWin est)
  Log Kaw used:  0.510  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.430
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6671
   Biowin2 (Non-Linear Model)     :   0.6658
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9648  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7815  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4758
   Biowin6 (MITI Non-Linear Model):   0.4269
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3346
 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):  143 Pa (1.07 mm Hg)
  Log Koa (Koawin est  ): 4.430
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E-008 
       Octanol/air (Koa) model:  6.61E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.6E-007 
       Mackay model           :  1.68E-006 
       Octanol/air (Koa) model:  5.29E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.3376 E-12 cm3/molecule-sec
      Half-Life =     1.283 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.394 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.22E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1445
      Log Koc:  3.160 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.496E-012  L/mol-sec
  Kb Half-Life at pH 8: 2.313E+009  years  
  Kb Half-Life at pH 7: 2.313E+010  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.105 (BCF = 1274)
       log Kow used: 4.94 (estimated)

 Volatilization from Water:
    Henry LC:  0.0791 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.311  hours
    Half-Life from Model Lake :      121.3  hours   (5.052 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.93  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    48.90  percent
    Total to Air:               48.85  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.51            30.8         1000       
   Water     15.6            360          1000       
   Soil      64.2            720          1000       
   Sediment  15.7            3.24e+003    0          
     Persistence Time: 388 hr




                    

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