ChemSpider 2D Image | tert-butyl bromide | C4H9Br

tert-butyl bromide

  • Molecular FormulaC4H9Br
  • Average mass137.018 Da
  • Monoisotopic mass135.988754 Da
  • ChemSpider ID10053

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2-Brom-2-methylpropan [German] [ACD/IUPAC Name]
2-Bromo-2-methylpropane [ACD/IUPAC Name] [Wiki]
2-Bromo-2-methyl-propane
2-Bromo-2-méthylpropane [French] [ACD/IUPAC Name]
2-methyl-2-bromopropane
Propane, 2-bromo-2-methyl- [ACD/Index Name]
t-Butyl bromide
t-butylbromide
tert-butyl bromide [Wiki]
Tertiary butyl bromide
More...

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

135615_ALDRICH [DBID]
19700_FLUKA [DBID]
CCRIS 107 [DBID]
HSDB 2196 [DBID]
NSC 8418 [DBID]
NSC8418 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      631 (estimated with error: 62) NIST Spectra mainlib_227729, replib_21075, replib_154998
      595 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 27 C; CAS no: 507197; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      600 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 49 C; CAS no: 507197; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      603 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 67 C; CAS no: 507197; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      619 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 70 C; CAS no: 507197; Active phase: Apiezon L; Substrate: Celite (40:60 Gewichtsverhaltnis); Data type: Kovats RI; Authors: von Kovats, E., 206. Gas-chromatographische Charakterisierung organischer Verbindungen. Teil 1: Retentionsindices aliphatischer Halogenide, Alkohole, Aldehyde und Ketone, Helv. Chim. Acta, 41(7), 1958, 1915-1932.) NIST Spectra nist ri
      632 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 130 C; CAS no: 507197; Active phase: Apiezon L; Substrate: Celite (40:60 Gewichtsverhaltnis); Data type: Kovats RI; Authors: von Kovats, E., 206. Gas-chromatographische Charakterisierung organischer Verbindungen. Teil 1: Retentionsindices aliphatischer Halogenide, Alkohole, Aldehyde und Ketone, Helv. Chim. Acta, 41(7), 1958, 1915-1932.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      615 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 507197; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Marinichev, A.N., Comparison of Topological and Dynamics Molecular Characteristics for Precalculation of Chromatographic Retention Parameters of Organic Compounds (in Russian), Zh. Struct. Khim., 42(5), 2001, 893-902, In original 893-902.) NIST Spectra nist ri
      617.4 (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: 507197; 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
      633 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 507197; 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
      620 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 5 K/min; Start T: 50 C; End T: 220 C; End time: 0 min; Start time: 0 min; CAS no: 507197; Active phase: Porapack Q; Carrier gas: Nitrogen; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Konukhova, S.V., Gas Chromatographic Identification of Ecologically Safe Freones, Vestn. of St. Petersburg Univ. (Rus.), , 1992, 66-70, In original 66-70.) NIST Spectra nist ri
      606.4 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; CAS no: 507197; Active phase: Silicone oil; Carrier gas: N2; Data type: Normal alkane RI; Authors: Hepburn, D.R.; Hudson, H.R., Gas chromatography of alkyl halides on a silicone oil capillary column, J. Chromatogr., 103, 1975, 166-169.) NIST Spectra nist ri
    • Retention Index (Linear):

      623 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; CAS no: 507197; Active phase: SE-54; Carrier gas: H2; Phase thickness: 0.17 um; Data type: Linear RI; Authors: Weber, L., Utilization of the Sadtler standard RI system in micropollution analyses, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 446-451.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 73.2±0.0 °C at 760 mmHg
Vapour Pressure: 125.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.3±0.0 kJ/mol
Flash Point: 18.3±0.0 °C
Index of Refraction: 1.438
Molar Refractivity: 28.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.38
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 29.57
ACD/KOC (pH 5.5): 393.05
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 29.57
ACD/KOC (pH 7.4): 393.05
Polar Surface Area: 0 Å2
Polarizability: 11.2±0.5 10-24cm3
Surface Tension: 24.0±3.0 dyne/cm
Molar Volume: 107.8±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  77.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -72.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  126  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -16.2 deg C
    BP  (exp database):  73.3 deg C
    VP  (exp database):  1.35E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  585.7
       log Kow used: 2.54 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  600 mg/L (25 deg C)
        Exper. Ref:  YAWS,CL & YANG,HC (1990)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1888 mg/L
    Wat Sol (Exper. database match) =  600.00
       Exper. Ref:  YAWS,CL & YANG,HC (1990)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-002  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 4.07E-02  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.879E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  0.221  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.319
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4522
   Biowin2 (Non-Linear Model)     :   0.0060
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7132  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5320  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4701
   Biowin6 (MITI Non-Linear Model):   0.1782
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6222
 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):  1.8E+004 Pa (135 mm Hg)
  Log Koa (Koawin est  ): 2.319
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67E-010 
       Octanol/air (Koa) model:  5.12E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.02E-009 
       Mackay model           :  1.33E-008 
       Octanol/air (Koa) model:  4.09E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4080 E-12 cm3/molecule-sec
      Half-Life =    26.216 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.68E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.64
      Log Koc:  1.687 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.986E-008  L/mol-sec
  Kb Half-Life at pH 8: 2.199E+005  years  
  Kb Half-Life at pH 7: 2.199E+006  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.254 (BCF = 17.96)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  0.0407 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.211  hours
    Half-Life from Model Lake :      111.4  hours   (4.64 days)

 Removal In Wastewater Treatment:
    Total removal:              94.08  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     1.18  percent
    Total to Air:               92.87  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       47              629          1000       
   Water     47.7            900          1000       
   Soil      4.9             1.8e+003     1000       
   Sediment  0.421           8.1e+003     0          
     Persistence Time: 165 hr




                    

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