ChemSpider 2D Image | 2-Bromobutane | C4H9Br

2-Bromobutane

  • Molecular FormulaC4H9Br
  • Average mass137.018 Da
  • Monoisotopic mass135.988754 Da
  • ChemSpider ID6306

More details:



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

2-Brombutan [German] [ACD/IUPAC Name]
2-Bromobutane [ACD/IUPAC Name]
2-Bromobutane [French] [ACD/IUPAC Name]
2-Bromobutane [UN2339] [Flammable liquid]
Butane, 2-bromo- [ACD/Index Name]
sec-Butylbromide
(±)-2-Bromobutane
1-bromo-1-methylpropane
201-140-7 [EINECS]
2515-40-7 [RN]
More...

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

19690_FLUKA [DBID]
AI3-25262 [DBID]
B59500_ALDRICH [DBID]
BRN 0505949 [DBID]
CCRIS 106 [DBID]
HSDB 2197 [DBID]
MFCD00000156 [DBID]
NSC 8417 [DBID]
NSC8417 [DBID]
UN2339 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      651 (estimated with error: 62) NIST Spectra mainlib_227728, replib_107633, replib_3432
      660 (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: 78762; 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
      666 (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: 78762; 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
      670 (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: 78762; 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
      674 (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: 86 C; CAS no: 78762; 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
      692 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 70 C; CAS no: 78762; 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
      703 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 130 C; CAS no: 78762; 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
      890 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 75 C; CAS no: 78762; Active phase: Carbowax 20M; Carrier gas: He; Substrate: Chromosorb W AW DMCS; Data type: Kovats RI; Authors: Castello, G.; D'Amato, G., Gas Chromatography Separation and Identification of Linear and Branched-Chain Alkyl Bromides, J. Chromatogr., 324, 1985, 363-371.) NIST Spectra nist ri
      900 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 78762; Active phase: Carbowax 20M; Carrier gas: He; Substrate: Chromosorb W AW DMCS; Data type: Kovats RI; Authors: Castello, G.; D'Amato, G., Gas Chromatography Separation and Identification of Linear and Branched-Chain Alkyl Bromides, J. Chromatogr., 324, 1985, 363-371.) NIST Spectra nist ri
      913 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 125 C; CAS no: 78762; Active phase: Carbowax 20M; Carrier gas: He; Substrate: Chromosorb W AW DMCS; Data type: Kovats RI; Authors: Castello, G.; D'Amato, G., Gas Chromatography Separation and Identification of Linear and Branched-Chain Alkyl Bromides, J. Chromatogr., 324, 1985, 363-371.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      674 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 78762; 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
      672.8 (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: 78762; 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
      689 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 78762; 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
      660 (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: 78762; 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
      667.7 (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: 78762; 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):

      905 (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: 78762; 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: 1.3±0.1 g/cm3
Boiling Point: 90.7±8.0 °C at 760 mmHg
Vapour Pressure: 62.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 30.8±0.0 kJ/mol
Flash Point: 21.1±0.0 °C
Index of Refraction: 1.436
Molar Refractivity: 28.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 41.92
ACD/KOC (pH 5.5): 504.60
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 41.92
ACD/KOC (pH 7.4): 504.60
Polar Surface Area: 0 Å2
Polarizability: 11.2±0.5 10-24cm3
Surface Tension: 24.6±3.0 dyne/cm
Molar Volume: 108.1±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  87.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -78.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  61.7  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -112 deg C
    BP  (exp database):  91.2 deg C
    VP  (exp database):  5.70E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  543.9
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1285.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-002  atm-m3/mole
   Group Method:   1.58E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.045E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -0.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.670
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6361
   Biowin2 (Non-Linear Model)     :   0.0329
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9253  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6854  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4008
   Biowin6 (MITI Non-Linear Model):   0.1656
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8962
 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):  7.6E+003 Pa (57 mm Hg)
  Log Koa (Koawin est  ): 2.670
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.95E-010 
       Octanol/air (Koa) model:  1.15E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.43E-008 
       Mackay model           :  3.16E-008 
       Octanol/air (Koa) model:  9.19E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3276 E-12 cm3/molecule-sec
      Half-Life =     8.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    96.678 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.29E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  67.7
      Log Koc:  1.831 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.418E-007  L/mol-sec
  Kb Half-Life at pH 8: 1.549E+005  years  
  Kb Half-Life at pH 7: 1.549E+006  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.283 (BCF = 19.2)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  0.0158 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.238  hours
    Half-Life from Model Lake :      111.7  hours   (4.652 days)

 Removal In Wastewater Treatment:
    Total removal:              86.15  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     1.43  percent
    Total to Air:               84.68  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       41.5            193          1000       
   Water     43.9            360          1000       
   Soil      14.3            720          1000       
   Sediment  0.348           3.24e+003    0          
     Persistence Time: 142 hr




                    

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