ChemSpider 2D Image | 2,2-Dibromopropane | C3H6Br2

2,2-Dibromopropane

  • Molecular FormulaC3H6Br2
  • Average mass201.888 Da
  • Monoisotopic mass199.883606 Da
  • ChemSpider ID11168

More details:






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

2,2-Dibromopropane [ACD/IUPAC Name]
2,2-Dibromopropane [French] [ACD/IUPAC Name]
2,2-Dibrompropan [German] [ACD/IUPAC Name]
Propane, 2,2-dibromo- [ACD/Index Name]
[594-16-1]
2,2-dibromopropyl
2,2-dibrompropan
2,2-dibrompropane
209-828-9 [EINECS]
2-dibromopropane
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  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      827 (estimated with error: 62) NIST Spectra mainlib_231114, replib_107395, replib_69557
    • Retention Index (Normal Alkane):

      754.2 (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: 594161; 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
      771 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 594161; 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: 1.9±0.1 g/cm3
Boiling Point: 118.4±8.0 °C at 760 mmHg
Vapour Pressure: 19.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.2±3.0 kJ/mol
Flash Point: 1.7±17.7 °C
Index of Refraction: 1.513
Molar Refractivity: 31.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.24
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 44.61
ACD/KOC (pH 5.5): 527.59
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 44.61
ACD/KOC (pH 7.4): 527.59
Polar Surface Area: 0 Å2
Polarizability: 12.4±0.5 10-24cm3
Surface Tension: 33.3±3.0 dyne/cm
Molar Volume: 104.5±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  131.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -32.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  23.2  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  115 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  97.27
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  527.83 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.336E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -1.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.253
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3752
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5988  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4738  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3735
   Biowin6 (MITI Non-Linear Model):   0.0184
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0609
 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):  2.91E+003 Pa (21.8 mm Hg)
  Log Koa (Koawin est  ): 4.253
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03E-009 
       Octanol/air (Koa) model:  4.4E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.73E-008 
       Mackay model           :  8.26E-008 
       Octanol/air (Koa) model:  3.52E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0680 E-12 cm3/molecule-sec
      Half-Life =   157.294 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.99E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.64
      Log Koc:  1.687 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.513E-006  L/mol-sec
  Kb Half-Life at pH 8: 1.452E+004  years  
  Kb Half-Life at pH 7: 1.452E+005  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.683 (BCF = 48.24)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  0.00172 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.934  hours
    Half-Life from Model Lake :      140.2  hours   (5.843 days)

 Removal In Wastewater Treatment:
    Total removal:              44.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     5.11  percent
    Total to Air:               38.97  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       13.8            3.78e+003    1000       
   Water     17.1            900          1000       
   Soil      68.6            1.8e+003     1000       
   Sediment  0.489           8.1e+003     0          
     Persistence Time: 508 hr




                    

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