ChemSpider 2D Image | Stearyl Bromide | C18H37Br

Stearyl Bromide

  • Molecular FormulaC18H37Br
  • Average mass333.390 Da
  • Monoisotopic mass332.207855 Da
  • ChemSpider ID7926

More details:

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

112-89-0 [RN]
1-Bromoctadecan [German] [ACD/IUPAC Name]
1-Bromooctadecane [ACD/IUPAC Name]
1-Bromooctadécane [French] [ACD/IUPAC Name]
204-013-4 [EINECS]
MFCD00000231 [MDL number]
Octadecane, 1-bromo- [ACD/Index Name]
Octadecyl bromide
Stearyl Bromide
[112-89-0] [RN]
More...

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

199494_ALDRICH [DBID]
AI3-00994 [DBID]
NSC 5542 [DBID]
NSC5542 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Kovats):

      2107 (estimated with error: 62) NIST Spectra mainlib_233205, replib_113278, replib_70280

    • Retention Index (Normal Alkane):

      2172 (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: 112890; 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
      2161 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 112890; 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):

      2172 (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: 112890; 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
      2436 (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: 112890; 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
      2465 (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: 112890; 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
      2447 (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: 112890; 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, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 370.2±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.3±3.0 kJ/mol
Flash Point: 150.7±10.5 °C
Index of Refraction: 1.462
Molar Refractivity: 93.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 10.18
ACD/LogD (pH 5.5): 9.61
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 4036019.25
ACD/LogD (pH 7.4): 9.61
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 4036019.25
Polar Surface Area: 0 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 31.1±3.0 dyne/cm
Molar Volume: 338.8±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) =  9.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000274  (Modified Grain method)
    MP  (exp database):  28.2 deg C
    BP  (exp database):  210 @ 10 mm Hg deg C
    VP  (exp database):  5.94E-06 mm Hg at 25 deg C
    Subcooled liquid VP: 6.39E-006 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.724e-005
       log Kow used: 9.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6593e-005 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+000  atm-m3/mole
   Group Method:   2.03E+000  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.100E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.52  (KowWin est)
  Log Kaw used:  1.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.887
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6511
   Biowin2 (Non-Linear Model)     :   0.0131
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7897  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6712  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6575
   Biowin6 (MITI Non-Linear Model):   0.4172
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2397
 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):  0.000852 Pa (6.39E-006 mm Hg)
  Log Koa (Koawin est  ): 7.887
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00352 
       Octanol/air (Koa) model:  1.89E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.113 
       Mackay model           :  0.22 
       Octanol/air (Koa) model:  0.00151 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.9489 E-12 cm3/molecule-sec
      Half-Life =     0.487 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.848 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.166 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.257E+005
      Log Koc:  5.629 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 9.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.03 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.864  hours
    Half-Life from Model Lake :      173.4  hours   (7.227 days)

 Removal In Wastewater Treatment:
    Total removal:              94.10  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.88  percent
    Total to Air:                0.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.387           11.7         1000       
   Water     3.74            360          1000       
   Soil      27.9            720          1000       
   Sediment  68              3.24e+003    0          
     Persistence Time: 1.24e+003 hr

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