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Search term: 112-71-0 (Found by approved synonym)
ChemSpider 2D Image | Myristyl Bromide | C14H29Br

Myristyl Bromide

  • Molecular FormulaC14H29Br
  • Average mass277.284 Da
  • Monoisotopic mass276.145264 Da
  • ChemSpider ID7916

More details:

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

112-71-0 [RN]
1-BROMO-N-TETRADECANE
1-Bromotetradecane [ACD/IUPAC Name]
1-Bromotétradécane [French] [ACD/IUPAC Name]
1-Bromtetradecan [German] [ACD/IUPAC Name]
1-Tetradecyl bromide
203-999-3 [EINECS]
MFCD00000228 [MDL number]
Myristyl Bromide
n-Tetradecyl Bromide
More...

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

GX615908HN [DBID]
[112-71-0] [DBID] [RN]
18390_FLUKA [DBID]
195332_ALDRICH [DBID]
EINECS 203-999-3 [DBID]
Labotest-bb ltbb001167 [DBID]
NSC 83468 [DBID]
NSC83468 [DBID]
UNII:GX615908HN [DBID]
UNII-GX615908HN [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A16082
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A16082
  • Gas Chromatography

    • Retention Index (Kovats):

      1709 (estimated with error: 62) NIST Spectra mainlib_232841, replib_155052, replib_13340, replib_221316

    • Retention Index (Normal Alkane):

      1762.1 (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: 112710; 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
      1753 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 112710; 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):

      1758 (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: 112710; 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
      2007 (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: 112710; 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
      2013 (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: 112710; 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
      2037 (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: 112710; 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: 307.5±5.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.6±3.0 kJ/mol
Flash Point: 127.3±10.5 °C
Index of Refraction: 1.459
Molar Refractivity: 74.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 8.06
ACD/LogD (pH 5.5): 7.99
ACD/BCF (pH 5.5): 689330.56
ACD/KOC (pH 5.5): 525674.00
ACD/LogD (pH 7.4): 7.99
ACD/BCF (pH 7.4): 689330.56
ACD/KOC (pH 7.4): 525674.00
Polar Surface Area: 0 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 30.5±3.0 dyne/cm
Molar Volume: 272.8±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) =  7.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  296.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00251  (Modified Grain method)
    MP  (exp database):  5.6 deg C
    BP  (exp database):  307 deg C
    VP  (exp database):  4.49E-04 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.005804
       log Kow used: 7.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0066192 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-001  atm-m3/mole
   Group Method:   5.11E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.578E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.56  (KowWin est)
  Log Kaw used:  1.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.420
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6778
   Biowin2 (Non-Linear Model)     :   0.0285
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9137  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7521  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6268
   Biowin6 (MITI Non-Linear Model):   0.3935
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1357
 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):  0.0599 Pa (0.000449 mm Hg)
  Log Koa (Koawin est  ): 6.420
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.01E-005 
       Octanol/air (Koa) model:  6.46E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00181 
       Mackay model           :  0.00399 
       Octanol/air (Koa) model:  5.16E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.2967 E-12 cm3/molecule-sec
      Half-Life =     0.656 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.876 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0029 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.679E+004
      Log Koc:  4.566 

 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 = 2.542 (BCF = 348.6)
       log Kow used: 7.56 (estimated)

 Volatilization from Water:
    Henry LC:  0.511 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.701  hours
    Half-Life from Model Lake :      158.2  hours   (6.591 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.23  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    86.30  percent
    Total to Air:                8.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.517           15.8         1000       
   Water     3.85            360          1000       
   Soil      28.3            720          1000       
   Sediment  67.3            3.24e+003    0          
     Persistence Time: 1.22e+003 hr

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