ChemSpider 2D Image | EJ6230000 | C5H11Br

EJ6230000

  • Molecular FormulaC5H11Br
  • Average mass151.045 Da
  • Monoisotopic mass150.004410 Da
  • ChemSpider ID7603

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Featured data source



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

107-82-4 [RN]
1-Brom-3-methylbutan [German] [ACD/IUPAC Name]
1-Bromo-3-methyl butane
1-Bromo-3-methylbutane [ACD/IUPAC Name]
1-Bromo-3-méthylbutane [French] [ACD/IUPAC Name]
203-522-9 [EINECS]
Butane, 1-bromo-3-methyl- [ACD/Index Name]
EJ6230000
iso-Amyl bromide
Isoamyl bromide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CZM50594QA [DBID]
MFCD00000253 [DBID]
124095_ALDRICH [DBID]
NSC 9240 [DBID]
NSC9240 [DBID]
UN2341 [DBID]
UNII:CZM50594QA [DBID]
UNII-CZM50594QA [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      10-36/37/38-51/53 Alfa Aesar A14492
      23-26-37-57 Alfa Aesar A14492
      3 Alfa Aesar A14492
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A14492
      H226-H315-H319-H335-H411 Alfa Aesar A14492
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A14492
      Warning Alfa Aesar A14492
  • Gas Chromatography
    • Retention Index (Kovats):

      750 (estimated with error: 62) NIST Spectra mainlib_227752, replib_4732
      853 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 3 m; Column type: Packed; Start T: 75 C; CAS no: 107824; Active phase: Apiezon L; 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
      856 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 107824; Active phase: Apiezon L; 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
      867 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 3 m; Column type: Packed; Start T: 125 C; CAS no: 107824; Active phase: Apiezon L; 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
      1002 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 107824; 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
      1009 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 125 C; CAS no: 107824; 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
      991 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 75 C; CAS no: 107824; 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):

      794 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 107824; 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):

      796 (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: 107824; 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: 1.2±0.1 g/cm3
Boiling Point: 118.3±8.0 °C at 760 mmHg
Vapour Pressure: 20.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.2±3.0 kJ/mol
Flash Point: 32.2±0.0 °C
Index of Refraction: 1.441
Molar Refractivity: 32.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 77.08
ACD/KOC (pH 5.5): 780.36
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 77.08
ACD/KOC (pH 7.4): 780.36
Polar Surface Area: 0 Å2
Polarizability: 13.0±0.5 10-24cm3
Surface Tension: 25.7±3.0 dyne/cm
Molar Volume: 124.6±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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  111.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -65.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  18.5  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -112 deg C
    BP  (exp database):  120.4 deg C
    VP  (exp database):  3.46E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  180.4
       log Kow used: 3.07 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  196 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  411.53 mg/L
    Wat Sol (Exper. database match) =  196.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E-002  atm-m3/mole
   Group Method:   2.74E-002  atm-m3/mole
   Exper Database: 3.46E-02  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.038E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  0.151  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.919
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6295
   Biowin2 (Non-Linear Model)     :   0.0271
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8943  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6652  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4085
   Biowin6 (MITI Non-Linear Model):   0.1690
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9222
 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):  4.61E+003 Pa (34.6 mm Hg)
  Log Koa (Koawin est  ): 2.919
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.5E-010 
       Octanol/air (Koa) model:  2.04E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.35E-008 
       Mackay model           :  5.2E-008 
       Octanol/air (Koa) model:  1.63E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.5709 E-12 cm3/molecule-sec
      Half-Life =     2.995 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    35.944 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.78E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  124.9
      Log Koc:  2.096 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.621E-009  L/mol-sec
  Kb Half-Life at pH 8: 8.380E+006  years  
  Kb Half-Life at pH 7: 8.380E+007  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.662 (BCF = 45.87)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  0.0346 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.275  hours
    Half-Life from Model Lake :        117  hours   (4.873 days)

 Removal In Wastewater Treatment:
    Total removal:              93.20  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     3.13  percent
    Total to Air:               90.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       31.1            71.9         1000       
   Water     47.6            360          1000       
   Soil      20.4            720          1000       
   Sediment  0.907           3.24e+003    0          
     Persistence Time: 130 hr




                    

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