2,2-Dibromopropane C3H6Br2 structure

Flashcard maker : Tara Rose

C3H6Br2 structure
Molecular Formula C3H6Br2
Average mass 201.888 Da
Density 1.9±0.1 g/cm3
Boiling Point 118.4±8.0 °C at 760 mmHg
Flash Point 1.7±17.7 °C
Molar Refractivity 31.4±0.3 cm3
Polarizability 12.4±0.5 10-24cm3
Surface Tension 33.3±3.0 dyne/cm
Molar Volume 104.5±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      113-114 °C Alfa Aesar H65014
      113-114 °C SynQuest 62379, 1100-9-X2
      118.4 °C LabNetwork LN00223035
    • Experimental Flash Point:

      110 °C Alfa Aesar
      110 °F (43.3333 °C)
      Alfa Aesar H65014
      110 °C SynQuest 62379, 1100-9-X2
      1.7 °C LabNetwork LN00223035
    • Experimental Gravity:

      1.85 g/mL Alfa Aesar H65014
      1.78 g/mL SynQuest 1100-9-X2
  • Miscellaneous
    • Safety:

      23-26-37-60 Alfa Aesar H65014
      36/37/38 Alfa Aesar H65014
      H315-H319-H335 Alfa Aesar H65014
      Harmful/Irritant/Light Sensitive SynQuest 1100-9-X2, 62379
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H65014
      Warning Alfa Aesar H65014
  • 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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