2-Bromo-3-methylbutanoic anhydride C10H16Br2O3 structure

Flashcard maker : Claire Forth
Molecular FormulaC10H16Br2O3
Average mass344.040 Da
Density1.5±0.1 g/cm3
Boiling Point302.6±27.0 °C at 760 mmHg
Flash Point136.8±23.7 °C
Molar Refractivity65.5±0.3 cm3
Polarizability26.0±0.5 10-24cm3
Surface Tension38.6±3.0 dyne/cm
Molar Volume222.1±3.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density:1.5±0.1 g/cm3
Boiling Point:302.6±27.0 °C at 760 mmHg
Vapour Pressure:0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization:54.3±3.0 kJ/mol
Flash Point:136.8±23.7 °C
Index of Refraction:1.501
Molar Refractivity:65.5±0.3 cm3
#H bond acceptors:3
#H bond donors:0
#Freely Rotating Bonds:6
#Rule of 5 Violations:0
ACD/LogD (pH 5.5):2.73
ACD/BCF (pH 5.5):70.05
ACD/KOC (pH 5.5):728.72
ACD/LogD (pH 7.4):2.73
ACD/BCF (pH 7.4):70.05
ACD/KOC (pH 7.4):728.72
Polar Surface Area:43 Å2
Polarizability:26.0±0.5 10-24cm3
Surface Tension:38.6±3.0 dyne/cm
Molar Volume:222.1±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) = 2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 266.10 (Adapted Stein & Brown method)
 Melting Pt (deg C): 30.84 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0103 (Modified Grain method)
 Subcooled liquid VP: 0.0116 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 29.45
 log Kow used: 2.76 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 251.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.59E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.583E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.76 (KowWin est)
 Log Kaw used: -3.975 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.735
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4914
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4968 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4221 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.3189
 Biowin6 (MITI Non-Linear Model): 0.0001
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5726
 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): 1.55 Pa (0.0116 mm Hg)
 Log Koa (Koawin est ): 6.735
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.94E-006 
 Octanol/air (Koa) model: 1.33E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 7.01E-005 
 Mackay model : 0.000155 
 Octanol/air (Koa) model: 0.000107 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 2.8682 E-12 cm3/molecule-sec
 Half-Life = 3.729 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 44.751 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000113 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 66.45
 Log Koc: 1.822 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.801E+005 L/mol-sec
 Kb Half-Life at pH 8: 3.849 seconds
 Kb Half-Life at pH 7: 38.488 seconds

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.427 (BCF = 26.72)
 log Kow used: 2.76 (estimated)

 Volatilization from Water:
 Henry LC: 2.59E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 421.2 hours (17.55 days)
 Half-Life from Model Lake : 4750 hours (197.9 days)

 Removal In Wastewater Treatment:
 Total removal: 4.24 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 3.98 percent
 Total to Air: 0.14 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.74 89.5 1000 
 Water 20.3 900 1000 
 Soil 77.6 1.8e+003 1000 
 Sediment 0.276 8.1e+003 0 
 Persistence Time: 1.03e+003 hr

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