ChemSpider 2D Image | SA0320000 | C5H10Br2

SA0320000

  • Molecular FormulaC5H10Br2
  • Average mass229.941 Da
  • Monoisotopic mass227.914917 Da
  • ChemSpider ID7809

More details:






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

1,5-Dibromopentane [ACD/IUPAC Name]
1,5-Dibromopentane [French] [ACD/IUPAC Name]
1,5-Dibrompentan [German] [ACD/IUPAC Name]
111-24-0 [RN]
203-849-7 [EINECS]
MFCD00000268 [MDL number]
Pentamethylene dibromide
Pentane, 1,5-dibromo- [ACD/Index Name]
SA0320000
"PENTANE, 1,5-DIBROMO-"
More...

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

128007_ALDRICH [DBID]
AI3-20307 [DBID]
BRN 1209245 [DBID]
NSC 5373 [DBID]
NSC5373 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      26-37-60 Alfa Aesar A18465
      36/37/38 Alfa Aesar A18465
      H315-H319-H335 Alfa Aesar A18465
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A18465
      Warning Alfa Aesar A18465
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A18465
  • Gas Chromatography
    • Retention Index (Kovats):

      1111 (estimated with error: 62) NIST Spectra mainlib_229035, replib_107305, replib_158960, replib_10959
      1178 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 175 C; CAS no: 111240; Active phase: SE-30; Data type: Kovats RI; Authors: Casteignau, G.; Villessot, D., Identification par chromatographie en phase gaseuse de composes difonctionnels insatures. I. Synthese et indices de retention, Bull. Soc. Chim. Fr., 9, 1968, 3893-3903.) NIST Spectra nist ri
      1208 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.28 mm; Column length: 15 m; Column type: Capillary; Start T: 120 C; CAS no: 111240; Active phase: SE-54; Carrier gas: Ar; Phase thickness: 2.4 um; Data type: Kovats RI; Authors: Grigor'eva, D.N.; Vasil'ev, A.V.; Golovnya, R.V., Effect of the temperature on the retention indices in homologous series of bifunctional compounds under capillary gas chromatography conditions, J. Anal. Chem. USSR (Engl. Transl.), 48(7), 1993, 817-822, In original 1167-1174.) NIST Spectra nist ri
      1229 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.28 mm; Column length: 15 m; Column type: Capillary; Start T: 160 C; CAS no: 111240; Active phase: SE-54; Carrier gas: Ar; Phase thickness: 2.4 um; Data type: Kovats RI; Authors: Grigor'eva, D.N.; Vasil'ev, A.V.; Golovnya, R.V., Effect of the temperature on the retention indices in homologous series of bifunctional compounds under capillary gas chromatography conditions, J. Anal. Chem. USSR (Engl. Transl.), 48(7), 1993, 817-822, In original 1167-1174.) NIST Spectra nist ri
      1673 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 40 m; Column type: Capillary; Start T: 120 C; CAS no: 111240; Active phase: PEG-40M; Carrier gas: Ar; Phase thickness: 0.10 um; Data type: Kovats RI; Authors: Grigor'eva, D.N.; Vasil'ev, A.V.; Golovnya, R.V., Effect of the temperature on the retention indices in homologous series of bifunctional compounds under capillary gas chromatography conditions, J. Anal. Chem. USSR (Engl. Transl.), 48(7), 1993, 817-822, In original 1167-1174.) NIST Spectra nist ri
      1712 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 40 m; Column type: Capillary; Start T: 120 C; CAS no: 111240; Active phase: PEG-40M; Carrier gas: Ar; Phase thickness: 0.10 um; Data type: Kovats RI; Authors: Grigor'eva, D.N.; Vasil'ev, A.V.; Golovnya, R.V., Effect of the temperature on the retention indices in homologous series of bifunctional compounds under capillary gas chromatography conditions, J. Anal. Chem. USSR (Engl. Transl.), 48(7), 1993, 817-822, In original 1167-1174.) NIST Spectra nist ri
      1662 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 175 C; CAS no: 111240; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Casteignau, G.; Villessot, D., Identification par chromatographie en phase gaseuse de composes difonctionnels insatures. I. Synthese et indices de retention, Bull. Soc. Chim. Fr., 9, 1968, 3893-3903.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1170 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 60 C; End T: 240 C; End time: 0 min; Start time: 0 min; CAS no: 111240; Active phase: OV-101; Carrier gas: Nitrogen; Phase thickness: 0.20 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimental data, 2008.) NIST Spectra nist ri
      1170.4 (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: 111240; 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
      1178 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 111240; 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: 1.7±0.1 g/cm3
Boiling Point: 224.5±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.2±3.0 kJ/mol
Flash Point: 94.7±17.7 °C
Index of Refraction: 1.504
Molar Refractivity: 40.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 116.79
ACD/KOC (pH 5.5): 1050.62
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 116.79
ACD/KOC (pH 7.4): 1050.62
Polar Surface Area: 0 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 35.5±3.0 dyne/cm
Molar Volume: 137.4±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  195.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -3.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.176  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -39.5 deg C
    BP  (exp database):  222.3 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  32.24
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61.389 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-003  atm-m3/mole
   Group Method:   4.35E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.652E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -0.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.386
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5457
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7489  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5867  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4686
   Biowin6 (MITI Non-Linear Model):   0.0441
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.6842
 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):  22 Pa (0.165 mm Hg)
  Log Koa (Koawin est  ): 4.386
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E-007 
       Octanol/air (Koa) model:  5.97E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.93E-006 
       Mackay model           :  1.09E-005 
       Octanol/air (Koa) model:  4.78E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.1133 E-12 cm3/molecule-sec
      Half-Life =     3.436 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    41.227 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.92E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  274.7
      Log Koc:  2.439 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.710E-009  L/mol-sec
  Kb Half-Life at pH 8: 3.847E+006  years  
  Kb Half-Life at pH 7: 3.847E+007  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.983 (BCF = 96.07)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  0.000435 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.588  hours
    Half-Life from Model Lake :      166.3  hours   (6.929 days)

 Removal In Wastewater Treatment:
    Total removal:              26.07  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    11.47  percent
    Total to Air:               14.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.33            82.5         1000       
   Water     11.7            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  0.808           8.1e+003     0          
     Persistence Time: 874 hr




                    

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