3-Bromo-2,5-furandione C4HBrO3 structure

C4HBrO3 structure
Molecular Formula C4HBrO3
Average mass 176.953 Da
Density 2.3±0.1 g/cm3
Boiling Point 215.0±0.0 °C at 760 mmHg
Flash Point 100.0±25.4 °C
Molar Refractivity 27.7±0.3 cm3
Polarizability 11.0±0.5 10-24cm3
Surface Tension 71.5±3.0 dyne/cm
Molar Volume 78.4±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-21701]
    • Safety:

      20/21/22 Novochemy
      [NC-21701]
      20/21/36/37/39 Novochemy
      [NC-21701]
      GHS07; GHS09 Novochemy
      [NC-21701]
      H332; H403 Novochemy
      [NC-21701]
      IRRITANT Matrix Scientific 090311
      P332+P313; P305+P351+P338 Novochemy
      [NC-21701]
      R52/53 Novochemy
      [NC-21701]
      Warning Novochemy
      [NC-21701]
  • Gas Chromatography

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

Density: 2.3±0.1 g/cm3
Boiling Point: 215.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.1±3.0 kJ/mol
Flash Point: 100.0±25.4 °C
Index of Refraction: 1.624
Molar Refractivity: 27.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.01
ACD/LogD (pH 5.5): 0.41
ACD/BCF (pH 5.5): 1.21
ACD/KOC (pH 5.5): 39.84
ACD/LogD (pH 7.4): 0.41
ACD/BCF (pH 7.4): 1.21
ACD/KOC (pH 7.4): 39.84
Polar Surface Area: 43 Å2
Polarizability: 11.0±0.5 10-24cm3
Surface Tension: 71.5±3.0 dyne/cm
Molar Volume: 78.4±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) = 2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 220.71 (Adapted Stein & Brown method)
 Melting Pt (deg C): 3.37 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.126 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1090
 log Kow used: 2.01 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3.1602e+005 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 : 7.83E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.691E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.01 (KowWin est)
 Log Kaw used: -4.495 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.505
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6171
 Biowin2 (Non-Linear Model) : 0.0189
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8371 (weeks )
 Biowin4 (Primary Survey Model) : 3.6278 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2886
 Biowin6 (MITI Non-Linear Model): 0.0427
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.1216
 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): 15.7 Pa (0.118 mm Hg)
 Log Koa (Koawin est ): 6.505
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.91E-007 
 Octanol/air (Koa) model: 7.85E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.89E-006 
 Mackay model : 1.53E-005 
 Octanol/air (Koa) model: 6.28E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 2.7678 E-12 cm3/molecule-sec
 Half-Life = 3.864 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 46.374 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.024500 E-17 cm3/molecule-sec
 Half-Life = 46.775 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 1.11E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.549
 Log Koc: 0.190 

 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 = 0.849 (BCF = 7.067)
 log Kow used: 2.01 (estimated)

 Volatilization from Water:
 Henry LC: 7.83E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 996 hours (41.5 days)
 Half-Life from Model Lake : 1.098E+004 hours (457.4 days)

 Removal In Wastewater Treatment:
 Total removal: 2.30 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.16 percent
 Total to Air: 0.04 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 3.31 85.7 1000 
 Water 29.2 360 1000 
 Soil 67.4 720 1000 
 Sediment 0.104 3.24e+003 0 
 Persistence Time: 476 hr




 

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