3,3-Dimethylallyl bromide C5H9Br structure – Flashcards

Flashcard maker : Steven Colyer

Molecular Formula C5H9Br
Average mass 149.029 Da
Density 1.3±0.1 g/cm3
Boiling Point 132.6±0.0 °C at 760 mmHg
Flash Point 32.8±0.0 °C
Molar Refractivity 32.8±0.3 cm3
Polarizability 13.0±0.5 10-24cm3
Surface Tension 26.4±3.0 dyne/cm
Molar Volume 117.7±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      135 °C Alfa Aesar
      135 °C Alfa Aesar A13388
      82-83 °C / 150 mmHg (137.3113-138.4523 °C / 760 mmHg)
      SynQuest 60125, 1300-9-X0
    • Experimental Flash Point:

      32 °C Alfa Aesar
      32 °C Alfa Aesar
      32 °F (0 °C)
      Alfa Aesar A13388
      40 °C SynQuest 60125, 1300-9-X0
      40 °C LabNetwork LN00008812
    • Experimental Gravity:

      1.281 g/mL Alfa Aesar A13388
      1.29 g/mL SynQuest 1300-9-X0
      1.29 g/mL Fluorochem
      1.29 g/l Fluorochem 053316
    • Experimental Refraction Index:

      1.4895 Alfa Aesar A13388
  • Miscellaneous
    • Safety:

      10/1/1934 12:00:00 AM Alfa Aesar A13388
      10-34 Alfa Aesar A13388
      20-23-26-36/37/39-45-60 Alfa Aesar A13388
      26-36/37/39-45 Alfa Aesar A13388
      8 Alfa Aesar A13388
      Corrosive/Flammable/Lachrymator/Light Sensitive/Keep Cold SynQuest 1300-9-X0, 60125
      Danger Alfa Aesar A13388
      Danger Biosynth W-104044
      DANGER: CORROSIVE, FLAMMABLE, burns skin and eyes Alfa Aesar A13388
      DANGER: FLAMMABLE, CORROSIVE, burns skin and eyes Alfa Aesar A13388
      GHS02; GHS05 Biosynth W-104044
      H226; H314 Biosynth W-104044
      H314-H226 Alfa Aesar A13388
      Oct-34 Alfa Aesar A13388
      P210-P260-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A13388
      P280; P305+P351+P338; P310 Biosynth W-104044
      R10,R18,R34,R41 SynQuest 1300-9-X0
      S16,S23,S24/25,S26,S33,S36/37/39,S45 SynQuest 1300-9-X0
  • Gas Chromatography
    • Retention Index (Kovats):

      800 (estimated with error: 62) NIST Spectra mainlib_118208, replib_99453, replib_107548, replib_188091
    • Retention Index (Normal Alkane):

      837.4 (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: 870633; 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: 1.3±0.1 g/cm3
Boiling Point: 132.6±0.0 °C at 760 mmHg
Vapour Pressure: 10.8±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.5±3.0 kJ/mol
Flash Point: 32.8±0.0 °C
Index of Refraction: 1.470
Molar Refractivity: 32.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.86
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 50.29
ACD/KOC (pH 5.5): 574.85
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 50.29
ACD/KOC (pH 7.4): 574.85
Polar Surface Area: 0 Å2
Polarizability: 13.0±0.5 10-24cm3
Surface Tension: 26.4±3.0 dyne/cm
Molar Volume: 117.7±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) = 2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 126.29 (Adapted Stein & Brown method)
 Melting Pt (deg C): -63.11 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 14.4 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 217.8
 log Kow used: 2.98 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 880.85 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.74E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.296E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.98 (KowWin est)
 Log Kaw used: 0.049 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.931
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6304
 Biowin2 (Non-Linear Model) : 0.0279
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8988 (weeks )
 Biowin4 (Primary Survey Model) : 3.6681 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4219
 Biowin6 (MITI Non-Linear Model): 0.1375
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.9885
 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): 1.79E+003 Pa (13.4 mm Hg)
 Log Koa (Koawin est ): 2.931
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.68E-009 
 Octanol/air (Koa) model: 2.09E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.06E-008 
 Mackay model : 1.34E-007 
 Octanol/air (Koa) model: 1.68E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 66.5775 E-12 cm3/molecule-sec
 Half-Life = 0.161 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.928 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 6.654375 E-17 cm3/molecule-sec
 Half-Life = 0.172 Days (at 7E11 mol/cm3)
 Half-Life = 4.133 Hrs
 Fraction sorbed to airborne particulates (phi): 9.75E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 124.9
 Log Koc: 2.096 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.596 (BCF = 39.43)
 log Kow used: 2.98 (estimated)

 Volatilization from Water:
 Henry LC: 0.0274 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.272 hours
 Half-Life from Model Lake : 116.2 hours (4.843 days)

 Removal In Wastewater Treatment:
 Total removal: 91.55 percent
 Total biodegradation: 0.03 percent
 Total sludge adsorption: 2.68 percent
 Total to Air: 88.84 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.41 2 1000 
 Water 67 360 1000 
 Soil 29.5 720 1000 
 Sediment 1.08 3.24e+003 0 
 Persistence Time: 92.2 hr


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