ChemSpider 2D Image | 2-Bromo-2-methylpentane | C6H13Br

2-Bromo-2-methylpentane

  • Molecular FormulaC6H13Br
  • Average mass165.071 Da
  • Monoisotopic mass164.020050 Da
  • ChemSpider ID70357

More details:






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

224-287-9 [EINECS]
2-Brom-2-methylpentan [German] [ACD/IUPAC Name]
2-Bromo-2-methylpentane [ACD/IUPAC Name]
2-Bromo-2-méthylpentane [French] [ACD/IUPAC Name]
4283-80-1 [RN]
Pentane, 2-bromo-2-methyl- [ACD/Index Name]
4635-81-8 [RN]
MFCD00039161
PENTANE,2-BROMO-2-METHYL-
TERT-HEXANE, BROMO-

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

  • Gas Chromatography
    • Retention Index (Kovats):

      829 (estimated with error: 62) NIST Spectra mainlib_58821, replib_73221
      884 (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: 4283801; 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
      890 (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: 4283801; 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
      897 (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: 4283801; 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
      1018 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 4283801; 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
      1028 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 125 C; CAS no: 4283801; 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
      997 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 75 C; CAS no: 4283801; 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

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 142.5±0.0 °C at 760 mmHg
Vapour Pressure: 7.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.4±3.0 kJ/mol
Flash Point: 33.1±13.6 °C
Index of Refraction: 1.446
Molar Refractivity: 37.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 2.92
ACD/BCF (pH 5.5): 97.14
ACD/KOC (pH 5.5): 920.86
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 97.14
ACD/KOC (pH 7.4): 920.86
Polar Surface Area: 0 Å2
Polarizability: 14.9±0.5 10-24cm3
Surface Tension: 26.0±3.0 dyne/cm
Molar Volume: 140.8±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  125.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -46.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.14  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  142.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  63.9
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  191.81 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.50E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.427E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  0.156  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.364
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4389
   Biowin2 (Non-Linear Model)     :   0.0041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6512  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4915  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4855
   Biowin6 (MITI Non-Linear Model):   0.1855
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6742
 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):  877 Pa (6.58 mm Hg)
  Log Koa (Koawin est  ): 3.364
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.42E-009 
       Octanol/air (Koa) model:  5.68E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.24E-007 
       Mackay model           :  2.74E-007 
       Octanol/air (Koa) model:  4.54E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.7369 E-12 cm3/molecule-sec
      Half-Life =     3.908 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    46.896 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.99E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  178.2
      Log Koc:  2.251 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.433E-009  L/mol-sec
  Kb Half-Life at pH 8: 9.028E+006  years  
  Kb Half-Life at pH 7: 9.028E+007  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.011 (BCF = 102.5)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  0.035 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.333  hours
    Half-Life from Model Lake :      122.3  hours   (5.094 days)

 Removal In Wastewater Treatment:
    Total removal:              93.51  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     7.61  percent
    Total to Air:               85.86  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       23.5            93.8         1000       
   Water     38.6            900          1000       
   Soil      35              1.8e+003     1000       
   Sediment  2.93            8.1e+003     0          
     Persistence Time: 204 hr




                    

Click to predict properties on the Chemicalize site






Advertisement