ChemSpider 2D Image | 1,2-Dibromopentane | C5H10Br2

1,2-Dibromopentane

  • Molecular FormulaC5H10Br2
  • Average mass229.941 Da
  • Monoisotopic mass227.914917 Da
  • ChemSpider ID27491

More details:






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

1,2-Dibromopentane [ACD/IUPAC Name]
1,2-Dibromopentane [French] [ACD/IUPAC Name]
1,2-Dibrompentan [German] [ACD/IUPAC Name]
221-782-1 [EINECS]
Pentane, 1,2-dibromo- [ACD/Index Name]
"1,2-DIBROMOPENTANE"
[3234-49-9]
1,2-Dibromoethane solution
19398-53-9 [RN]
3234-49-9 [RN]
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  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1033 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 115 C; CAS no: 3234499; Active phase: Squalane; Data type: Kovats RI; Authors: Lafosse, M.; Thuaud-Chourrout, N., Etude du comportement de composes halogenes et methoxyles en CG dans le cas de quatre phases stationnaires liquides pouvant former des liaisons de type donneur-accepteur d'electrons avec les groupes fonctionnels de ces composes, Chromatographia, 8(4), 1975, 195-202.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1033 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3.5 K/min; Start T: 35 C; End T: 230 C; End time: 10 min; Start time: 8 min; CAS no: 3234499; Active phase: HP-PONA; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Liu, Y.; Yang, H., Detailed alkene determination by bromination and gas chromatography with atomic emission detection. I. identification of the bromoalkenes/bromoalkanes in brominated gasoline, Se Pu - Chinese Journal of Chromatography, 21(1), 2003, 1-8.) NIST Spectra nist ri
      1056 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 3234499; 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: 184.0±0.0 °C at 760 mmHg
Vapour Pressure: 1.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.3±3.0 kJ/mol
Flash Point: 64.3±17.7 °C
Index of Refraction: 1.502
Molar Refractivity: 40.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.49
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 163.84
ACD/KOC (pH 5.5): 1338.74
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 163.84
ACD/KOC (pH 7.4): 1338.74
Polar Surface Area: 0 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 34.0±3.0 dyne/cm
Molar Volume: 137.8±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  183.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -14.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  37.25
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  102.88 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:   4.25E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.259E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -0.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.316
      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)    :   0.3195
   Biowin6 (MITI Non-Linear Model):   0.0177
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3868
 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):  139 Pa (1.04 mm Hg)
  Log Koa (Koawin est  ): 4.316
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E-008 
       Octanol/air (Koa) model:  5.08E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.81E-007 
       Mackay model           :  1.73E-006 
       Octanol/air (Koa) model:  4.07E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.2722 E-12 cm3/molecule-sec
      Half-Life =     4.707 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    56.488 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.26E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  241.3
      Log Koc:  2.382 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.542E-003  L/mol-sec
  Kb Half-Life at pH 8:       8.640  years  
  Kb Half-Life at pH 7:      86.400  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.926 (BCF = 84.34)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  0.000425 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.636  hours
    Half-Life from Model Lake :      166.8  hours   (6.951 days)

 Removal In Wastewater Treatment:
    Total removal:              24.71  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:    10.14  percent
    Total to Air:               14.42  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.88            113          1000       
   Water     12              900          1000       
   Soil      83.5            1.8e+003     1000       
   Sediment  0.701           8.1e+003     0          
     Persistence Time: 862 hr




                    

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