ChemSpider 2D Image | 1-Bromotridecane | C13H27Br

1-Bromotridecane

  • Molecular FormulaC13H27Br
  • Average mass263.258 Da
  • Monoisotopic mass262.129608 Da
  • ChemSpider ID12459

More details:

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

1-BROMO-N-TRIDECANE
1-Bromotridecane [ACD/IUPAC Name]
1-Bromotridécane [French] [ACD/IUPAC Name]
1-Bromtridecan [German] [ACD/IUPAC Name]
212-138-0 [EINECS]
765-09-3 [RN]
MFCD00000227 [MDL number]
n-Tridecyl Bromide
n-Tridecyl-1-bromide
Tridecane, 1-bromo- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1739992 [DBID]
YD3100000 [DBID]
[765-09-3] [DBID] [RN]
18540_FLUKA [DBID]
192422_ALDRICH [DBID]
1-bromotridecane(wxc09220) [DBID]
4-01-00-00514 [Beilstein] [DBID]
BRN 1739992 [DBID]
NSC 87870 [DBID]
NSC87870 [DBID]
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  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1610 (estimated with error: 62) NIST Spectra mainlib_232744, replib_114631

    • Retention Index (Normal Alkane):

      1658.3 (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: 765093; 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
      1651 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 765093; 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):

      1652 (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: 765093; 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
      1900 (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: 765093; 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
      1905 (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: 765093; 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

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

Density: 1.0±0.1 g/cm3
Boiling Point: 292.3±3.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.1±3.0 kJ/mol
Flash Point: 120.4±10.0 °C
Index of Refraction: 1.459
Molar Refractivity: 70.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 7.52
ACD/LogD (pH 5.5): 7.48
ACD/BCF (pH 5.5): 284247.56
ACD/KOC (pH 5.5): 278824.00
ACD/LogD (pH 7.4): 7.48
ACD/BCF (pH 7.4): 284247.56
ACD/KOC (pH 7.4): 278824.00
Polar Surface Area: 0 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 30.3±3.0 dyne/cm
Molar Volume: 256.3±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) =  7.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  280.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00438  (Modified Grain method)
    MP  (exp database):  6.2 deg C
    BP  (exp database):  296 deg C
    VP  (exp database):  1.36E-03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.01831
       log Kow used: 7.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.021641 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.54E-001  atm-m3/mole
   Group Method:   3.62E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.286E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.07  (KowWin est)
  Log Kaw used:  1.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.054
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6845
   Biowin2 (Non-Linear Model)     :   0.0346
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9447  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7724  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6191
   Biowin6 (MITI Non-Linear Model):   0.3877
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1097
 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):  0.181 Pa (0.00136 mm Hg)
  Log Koa (Koawin est  ): 6.054
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E-005 
       Octanol/air (Koa) model:  2.78E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000597 
       Mackay model           :  0.00132 
       Octanol/air (Koa) model:  2.22E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.8837 E-12 cm3/molecule-sec
      Half-Life =     0.719 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.624 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.995E+004
      Log Koc:  4.300 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.509E-009  L/mol-sec
  Kb Half-Life at pH 8: 1.456E+007  years  
  Kb Half-Life at pH 7: 1.456E+008  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.215 (BCF = 1641)
       log Kow used: 7.07 (estimated)

 Volatilization from Water:
    Henry LC:  0.362 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.658  hours
    Half-Life from Model Lake :      154.1  hours   (6.423 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.10  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    81.00  percent
    Total to Air:               14.54  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.599           17.2         1000       
   Water     4.09            360          1000       
   Soil      29.3            720          1000       
   Sediment  66              3.24e+003    0          
     Persistence Time: 1.17e+003 hr

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