ChemSpider 2D Image | 3-Bromopentane | C5H11Br

3-Bromopentane

  • Molecular FormulaC5H11Br
  • Average mass151.045 Da
  • Monoisotopic mass150.004410 Da
  • ChemSpider ID14966

More details:






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

1809-10-5 [RN]
217-314-0 [EINECS]
3-Bromopentane [ACD/IUPAC Name]
3-Bromopentane [French] [ACD/IUPAC Name]
3-Brompentan [German] [ACD/IUPAC Name]
3-Pentyl bromide
Pentane, 3-bromo- [ACD/Index Name]
3-BROMO PENTANE
3-Pentylbromide

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

MFCD00000158 [DBID]
[1809-10-5] [DBID]
267848_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      750 (estimated with error: 62) NIST Spectra mainlib_125285, replib_4729, replib_239189
      851 (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: 1809105; 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
      852 (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: 1809105; 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
      853 (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: 1809105; 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
      1009 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 125 C; CAS no: 1809105; 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
      989 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 75 C; CAS no: 1809105; 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: 100 C; CAS no: 1809105; 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):

      779 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 1809105; 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

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: 31.3±10.4 °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): 2.86
ACD/BCF (pH 5.5): 87.47
ACD/KOC (pH 5.5): 854.30
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 87.47
ACD/KOC (pH 7.4): 854.30
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):  19.9  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -126.2 deg C
    BP  (exp database):  118.6 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 Estimate from Fragments:
    Wat Sol (v1.01 est) =  411.53 mg/L

 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:   2.23E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.192E-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:  0.033  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.037
      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):  2.49E+003 Pa (18.7 mm Hg)
  Log Koa (Koawin est  ): 3.037
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E-009 
       Octanol/air (Koa) model:  2.67E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.35E-008 
       Mackay model           :  9.63E-008 
       Octanol/air (Koa) model:  2.14E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.0156 E-12 cm3/molecule-sec
      Half-Life =     5.306 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    63.678 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.99E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  130.8
      Log Koc:  2.117 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.781E-009  L/mol-sec
  Kb Half-Life at pH 8: 5.809E+006  years  
  Kb Half-Life at pH 7: 5.809E+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:  0.0223 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.286  hours
    Half-Life from Model Lake :      117.1  hours   (4.879 days)

 Removal In Wastewater Treatment:
    Total removal:              89.87  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     3.25  percent
    Total to Air:               86.59  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       33.1            127          1000       
   Water     40.5            360          1000       
   Soil      25.6            720          1000       
   Sediment  0.773           3.24e+003    0          
     Persistence Time: 153 hr




                    

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