2,3-Dibromo-1-butene C4H6Br2 structure

Flashcard maker : Lily Taylor

C4H6Br2 structure
Molecular Formula C4H6Br2
Average mass 213.898 Da
Density 1.8±0.1 g/cm3
Boiling Point 146.5±0.0 °C at 760 mmHg
Flash Point 31.7±19.6 °C
Molar Refractivity 35.6±0.3 cm3
Polarizability 14.1±0.5 10-24cm3
Surface Tension 32.8±3.0 dyne/cm
Molar Volume 116.2±3.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density: 1.8±0.1 g/cm3
Boiling Point: 146.5±0.0 °C at 760 mmHg
Vapour Pressure: 5.8±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.8±3.0 kJ/mol
Flash Point: 31.7±19.6 °C
Index of Refraction: 1.524
Molar Refractivity: 35.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.04
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 91.18
ACD/KOC (pH 5.5): 880.01
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 91.18
ACD/KOC (pH 7.4): 880.01
Polar Surface Area: 0 Å2
Polarizability: 14.1±0.5 10-24cm3
Surface Tension: 32.8±3.0 dyne/cm
Molar Volume: 116.2±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) = 2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 154.49 (Adapted Stein & Brown method)
 Melting Pt (deg C): -36.45 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.21 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 141.2
 log Kow used: 2.83 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 790.07 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 : 2.95E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 8.392E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.83 (KowWin est)
 Log Kaw used: -0.919 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.749
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5534
 Biowin2 (Non-Linear Model) : 0.0001
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7844 (weeks )
 Biowin4 (Primary Survey Model) : 3.6099 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2314
 Biowin6 (MITI Non-Linear Model): 0.0083
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.1618
 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): 515 Pa (3.86 mm Hg)
 Log Koa (Koawin est ): 3.749
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.83E-009 
 Octanol/air (Koa) model: 1.38E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.11E-007 
 Mackay model : 4.66E-007 
 Octanol/air (Koa) model: 1.1E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 10.7624 E-12 cm3/molecule-sec
 Half-Life = 0.994 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 11.926 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): 3.38E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 106.8
 Log Koc: 2.029 

 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 = 1.481 (BCF = 30.28)
 log Kow used: 2.83 (estimated)

 Volatilization from Water:
 Henry LC: 0.00295 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.783 hours
 Half-Life from Model Lake : 142.1 hours (5.92 days)

 Removal In Wastewater Treatment:
 Total removal: 55.40 percent
 Total biodegradation: 0.06 percent
 Total sludge adsorption: 2.99 percent
 Total to Air: 52.35 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 7.9 21 1000 
 Water 31.7 360 1000 
 Soil 60 720 1000 
 Sediment 0.388 3.24e+003 0 
 Persistence Time: 204 hr




 

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