2-Bromo-1-propene C3H5Br structure

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C3H5Br structure
Molecular Formula C3H5Br
Average mass 120.976 Da
Density 1.4±0.1 g/cm3
Boiling Point 48.4±0.0 °C at 760 mmHg
Flash Point 4.4±0.0 °C
Molar Refractivity 23.2±0.3 cm3
Polarizability 9.2±0.5 10-24cm3
Surface Tension 23.1±3.0 dyne/cm
Molar Volume 86.1±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -126 °C Jean-Claude Bradley Open Melting Point Dataset 19542
      -87 °C Jean-Claude Bradley Open Melting Point Dataset 2233
      -87 °C Alfa Aesar L14229
      49 °C Biosynth J-640323
    • Experimental Boiling Point:

      47-49 °C Alfa Aesar L14229
      47-49 °C Aspira Scientific 300094
      277.5 °C Biosynth J-640323
    • Experimental Flash Point:

      4 °C Alfa Aesar
      4 °F (-15.5556 °C)
      Alfa Aesar L14229
    • Experimental Gravity:

      1.362 g/mL Alfa Aesar L14229
      129.5 g/mL Biosynth J-640323
    • Experimental Refraction Index:

      1.443 Alfa Aesar L14229
  • Miscellaneous
    • Safety:

      11-36/37/38 Alfa Aesar L14229
      3 Alfa Aesar L14229
      9-16-26-29-37 Alfa Aesar L14229
      Danger Alfa Aesar L14229
      FLAMMABLE / IRRITANT Alfa Aesar L14229
      H225-H315-H319-H335 Alfa Aesar L14229
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar L14229
  • Gas Chromatography
    • Retention Index (Kovats):

      583 (estimated with error: 62) NIST Spectra mainlib_118839, replib_233425, replib_2188

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

Density: 1.4±0.1 g/cm3
Boiling Point: 48.4±0.0 °C at 760 mmHg
Vapour Pressure: 324.2±0.0 mmHg at 25°C
Enthalpy of Vaporization: 28.0±3.0 kJ/mol
Flash Point: 4.4±0.0 °C
Index of Refraction: 1.452
Molar Refractivity: 23.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.16
ACD/LogD (pH 5.5): 2.22
ACD/BCF (pH 5.5): 28.83
ACD/KOC (pH 5.5): 386.03
ACD/LogD (pH 7.4): 2.22
ACD/BCF (pH 7.4): 28.83
ACD/KOC (pH 7.4): 386.03
Polar Surface Area: 0 Å2
Polarizability: 9.2±0.5 10-24cm3
Surface Tension: 23.1±3.0 dyne/cm
Molar Volume: 86.1±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) = 2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 68.88 (Adapted Stein & Brown method)
 Melting Pt (deg C): -89.48 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 325 (Mean VP of Antoine & Grain methods)
 MP (exp database): -126 deg C
 BP (exp database): 48.4 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1694
 log Kow used: 2.07 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 5591.2 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 : 1.93E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.054E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.07 (KowWin est)
 Log Kaw used: -0.103 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.173
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6438
 Biowin2 (Non-Linear Model) : 0.0410
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9608 (weeks )
 Biowin4 (Primary Survey Model) : 3.7086 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4618
 Biowin6 (MITI Non-Linear Model): 0.1905
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.9685
 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): 4.31E+004 Pa (323 mm Hg)
 Log Koa (Koawin est ): 2.173
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.97E-011 
 Octanol/air (Koa) model: 3.66E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.52E-009 
 Mackay model : 5.57E-009 
 Octanol/air (Koa) model: 2.92E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 13.5000 E-12 cm3/molecule-sec
 Half-Life = 0.792 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 9.508 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.159250 E-17 cm3/molecule-sec
 Half-Life = 7.196 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 4.04E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 35.04
 Log Koc: 1.545 

 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 = 0.895 (BCF = 7.855)
 log Kow used: 2.07 (estimated)

 Volatilization from Water:
 Henry LC: 0.0193 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.156 hours
 Half-Life from Model Lake : 104.8 hours (4.368 days)

 Removal In Wastewater Treatment:
 Total removal: 88.29 percent
 Total biodegradation: 0.03 percent
 Total sludge adsorption: 0.72 percent
 Total to Air: 87.54 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 18.9 17.1 1000 
 Water 72.9 360 1000 
 Soil 7.86 720 1000 
 Sediment 0.278 3.24e+003 0 
 Persistence Time: 85 hr




 

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