ChemSpider 2D Image | 1-Bromononane | C9H19Br

1-Bromononane

  • Molecular FormulaC9H19Br
  • Average mass207.151 Da
  • Monoisotopic mass206.067001 Da
  • ChemSpider ID12219

More details:






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

1-Bromnonan [German] [ACD/IUPAC Name]
1-Bromononane [ACD/IUPAC Name]
1-Bromononane [French] [ACD/IUPAC Name]
1-n-Nonyl bromide
1-Nonyl bromide
211-755-2 [EINECS]
693-58-3 [RN]
Bromononane
More...

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

MFCD00000278 [DBID]
17740_FLUKA [DBID]
B74607_ALDRICH [DBID]
NSC 5519 [DBID]
NSC5519 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1212 (estimated with error: 62) NIST Spectra mainlib_9449, replib_113264, replib_232170, replib_107644
      1235.2 (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: 693583; 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
      1220 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 115 C; CAS no: 693583; Active phase: Squalane; Data type: Kovats RI; Authors: Lafosse, M.; Thuaud-Chourrout, N., Etude du comportement de composes halogenes et methoxyles en CG dans le cas de quatre phases stationnaires liquides pouvant former des liaisons de type donneur-accepteur d'electrons avec les groupes fonctionnels de ces composes, Chromatographia, 8(4), 1975, 195-202.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1231 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 693583; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Informational Maitenance of Gas Chromatographic Identification of Organic Compounds in Ecoanalytical Investigations, Z. Anal. Chem., 51(11), 1996, 1140-1148, In original 1140-1148.) NIST Spectra nist ri
      1237.9 (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: 693583; 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
      1244 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 693583; 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
      1235 (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: 693583; 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
    • Retention Index (Linear):

      1240 (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: 693583; 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
      1476 (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: 693583; 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
      1478 (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: 693583; 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
      1496 (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: 693583; 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: 1.1±0.1 g/cm3
Boiling Point: 221.6±3.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.9±3.0 kJ/mol
Flash Point: 90.0±0.0 °C
Index of Refraction: 1.453
Molar Refractivity: 51.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.40
ACD/LogD (pH 5.5): 5.43
ACD/BCF (pH 5.5): 7849.50
ACD/KOC (pH 5.5): 21355.95
ACD/LogD (pH 7.4): 5.43
ACD/BCF (pH 7.4): 7849.50
ACD/KOC (pH 7.4): 21355.95
Polar Surface Area: 0 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 29.2±3.0 dyne/cm
Molar Volume: 190.3±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) =  5.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  210.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -6.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.314  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  88 @ 4 mm Hg deg C
    VP  (exp database):  1.20E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.757
       log Kow used: 5.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3948 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.19E-002  atm-m3/mole
   Group Method:   9.09E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.871E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.10  (KowWin est)
  Log Kaw used:  0.525  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.575
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7112
   Biowin2 (Non-Linear Model)     :   0.0736
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0687  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8533  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5883
   Biowin6 (MITI Non-Linear Model):   0.3646
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0058
 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):  16 Pa (0.12 mm Hg)
  Log Koa (Koawin est  ): 4.575
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.88E-007 
       Octanol/air (Koa) model:  9.23E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.77E-006 
       Mackay model           :  1.5E-005 
       Octanol/air (Koa) model:  7.38E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.2315 E-12 cm3/molecule-sec
      Half-Life =     1.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.904 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.09E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1724
      Log Koc:  3.236 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.176E-009  L/mol-sec
  Kb Half-Life at pH 8: 6.915E+006  years  
  Kb Half-Life at pH 7: 6.915E+007  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.231 (BCF = 170.1)
       log Kow used: 5.10 (estimated)

 Volatilization from Water:
    Henry LC:  0.0909 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.478  hours
    Half-Life from Model Lake :      136.8  hours   (5.7 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.17  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    52.74  percent
    Total to Air:               45.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.71            27.8         1000       
   Water     14.1            360          1000       
   Soil      62.2            720          1000       
   Sediment  20              3.24e+003    0          
     Persistence Time: 425 hr




                    

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