2,3-Dibromo-2,3-dimethylbutane C6H12Br2 structure – Flashcards

Flashcard maker : Ewan Tanner

Molecular Formula C6H12Br2
Average mass 243.967 Da
Density 1.6±0.1 g/cm3
Boiling Point 179.1±8.0 °C at 760 mmHg
Flash Point 56.3±17.7 °C
Molar Refractivity 45.2±0.3 cm3
Polarizability 17.9±0.5 10-24cm3
Surface Tension 31.6±3.0 dyne/cm
Molar Volume 154.0±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      168 °C TCI D1067
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      168 °C TCI
      168 °C TCI D1067
  • Gas Chromatography
    • Retention Index (Kovats):

      1041 (estimated with error: 62) NIST Spectra mainlib_231321
    • Retention Index (Normal Alkane):

      1054.9 (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: 594810; 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

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 179.1±8.0 °C at 760 mmHg
Vapour Pressure: 1.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.8±3.0 kJ/mol
Flash Point: 56.3±17.7 °C
Index of Refraction: 1.499
Molar Refractivity: 45.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.47
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 188.41
ACD/KOC (pH 5.5): 1479.54
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 188.41
ACD/KOC (pH 7.4): 1479.54
Polar Surface Area: 0 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 31.6±3.0 dyne/cm
Molar Volume: 154.0±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) = 3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 174.91 (Adapted Stein & Brown method)
 Melting Pt (deg C): -1.44 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.67 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 15.93
 log Kow used: 3.75 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 114.58 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.03E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.365E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.75 (KowWin est)
 Log Kaw used: -0.783 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.533
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.1712
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.2937 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.2596 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3167
 Biowin6 (MITI Non-Linear Model): 0.0085
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5675
 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): 204 Pa (1.53 mm Hg)
 Log Koa (Koawin est ): 4.533
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.47E-008 
 Octanol/air (Koa) model: 8.38E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.31E-007 
 Mackay model : 1.18E-006 
 Octanol/air (Koa) model: 6.7E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.5440 E-12 cm3/molecule-sec
 Half-Life = 19.662 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 8.54E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 224.7
 Log Koc: 2.352 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 4.023E-012 L/mol-sec
 Kb Half-Life at pH 8: 5.459E+009 years 
 Kb Half-Life at pH 7: 5.459E+010 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.190 (BCF = 154.8)
 log Kow used: 3.75 (estimated)

 Volatilization from Water:
 Henry LC: 0.00403 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.821 hours
 Half-Life from Model Lake : 150.8 hours (6.285 days)

 Removal In Wastewater Treatment:
 Total removal: 66.60 percent
 Total biodegradation: 0.13 percent
 Total sludge adsorption: 14.70 percent
 Total to Air: 51.77 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 9.11 472 1000 
 Water 12.8 900 1000 
 Soil 76.4 1.8e+003 1000 
 Sediment 1.67 8.1e+003 0 
 Persistence Time: 638 hr




 

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