1-Bromo-2-butene C4H7Br structure

Flashcard maker : Lily Taylor

C4H7Br structure
Molecular Formula C4H7Br
Average mass 135.002 Da
Density 1.3±0.1 g/cm3
Boiling Point 104.5±0.0 °C at 760 mmHg
Flash Point 11.1±0.0 °C
Molar Refractivity 28.4±0.3 cm3
Polarizability 11.2±0.5 10-24cm3
Surface Tension 26.8±3.0 dyne/cm
Molar Volume 101.4±3.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density: 1.3±0.1 g/cm3
Boiling Point: 104.5±0.0 °C at 760 mmHg
Vapour Pressure: 35.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 32.9±3.0 kJ/mol
Flash Point: 11.1±0.0 °C
Index of Refraction: 1.472
Molar Refractivity: 28.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 30.09
ACD/KOC (pH 5.5): 397.95
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 30.09
ACD/KOC (pH 7.4): 397.95
Polar Surface Area: 0 Å2
Polarizability: 11.2±0.5 10-24cm3
Surface Tension: 26.8±3.0 dyne/cm
Molar Volume: 101.4±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) = 2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 109.31 (Adapted Stein & Brown method)
 Melting Pt (deg C): -66.72 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 35.9 (Mean VP of Antoine & Grain methods)
 BP (exp database): 104.5 deg C
 VP (exp database): 8.04E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 732.2
 log Kow used: 2.43 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1672 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 : 1.75E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 8.709E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.43 (KowWin est)
 Log Kaw used: -0.145 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.575
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7455
 Biowin2 (Non-Linear Model) : 0.1813
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2281 (weeks )
 Biowin4 (Primary Survey Model) : 3.9574 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4695
 Biowin6 (MITI Non-Linear Model): 0.1944
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6768
 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): 1.07E+004 Pa (80.4 mm Hg)
 Log Koa (Koawin est ): 2.575
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.8E-010 
 Octanol/air (Koa) model: 9.23E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.01E-008 
 Mackay model : 2.24E-008 
 Octanol/air (Koa) model: 7.38E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 43.2615 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 49.0375 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 2.967 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 2.617 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.511875 E-17 cm3/molecule-sec [Cis-]
 OVERALL Ozone Rate Constant = 1.023750 E-17 cm3/molecule-sec [Trans-]
 Half-Life = 2.239 Days (at 7E11 mol/cm3) [Cis-isomer]
 Half-Life = 1.119 Days (at 7E11 mol/cm3) [Trans-isomer]
 Fraction sorbed to airborne particulates (phi): 1.62E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 80.77
 Log Koc: 1.907 

 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 = 1.174 (BCF = 14.94)
 log Kow used: 2.43 (estimated)

 Volatilization from Water:
 Henry LC: 0.0175 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.225 hours
 Half-Life from Model Lake : 110.8 hours (4.616 days)

 Removal In Wastewater Treatment:
 Total removal: 87.28 percent
 Total biodegradation: 0.03 percent
 Total sludge adsorption: 1.13 percent
 Total to Air: 86.13 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 7.03 5.34 1000 
 Water 75.7 360 1000 
 Soil 16.8 720 1000 
 Sediment 0.472 3.24e+003 0 
 Persistence Time: 82 hr




 

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