(2E)-1-Bromo-4-chloro-2-butene C4H6BrCl structure – Flashcards

Flashcard maker : Lesly Nixon

Molecular Formula C4H6BrCl
Average mass 169.447 Da
Density 1.5±0.1 g/cm3
Boiling Point 183.2±28.0 °C at 760 mmHg
Flash Point 67.8±14.1 °C
Molar Refractivity 33.2±0.3 cm3
Polarizability 13.2±0.5 10-24cm3
Surface Tension 32.4±3.0 dyne/cm
Molar Volume 112.7±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: 183.2±28.0 °C at 760 mmHg
Vapour Pressure: 1.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.2±3.0 kJ/mol
Flash Point: 67.8±14.1 °C
Index of Refraction: 1.501
Molar Refractivity: 33.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.21
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 31.60
ACD/KOC (pH 5.5): 412.16
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 31.60
ACD/KOC (pH 7.4): 412.16
Polar Surface Area: 0 Å2
Polarizability: 13.2±0.5 10-24cm3
Surface Tension: 32.4±3.0 dyne/cm
Molar Volume: 112.7±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) = 2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 169.48 (Adapted Stein & Brown method)
 Melting Pt (deg C): -34.19 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.6 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 313.1
 log Kow used: 2.69 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 659.16 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 : 6.15E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.139E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.69 (KowWin est)
 Log Kaw used: -0.600 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.290
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5093
 Biowin2 (Non-Linear Model) : 0.0034
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6805 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5380 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4171
 Biowin6 (MITI Non-Linear Model): 0.0663
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.0854
 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): 195 Pa (1.46 mm Hg)
 Log Koa (Koawin est ): 3.290
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.54E-008 
 Octanol/air (Koa) model: 4.79E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.57E-007 
 Mackay model : 1.23E-006 
 Octanol/air (Koa) model: 3.83E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 33.1931 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 37.5828 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 3.867 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 3.415 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.070875 E-17 cm3/molecule-sec [Cis-]
 OVERALL Ozone Rate Constant = 0.141750 E-17 cm3/molecule-sec [Trans-]
 Half-Life = 16.169 Days (at 7E11 mol/cm3) [Cis-isomer]
 Half-Life = 8.085 Days (at 7E11 mol/cm3) [Trans-isomer]
 Fraction sorbed to airborne particulates (phi): 8.95E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 149
 Log Koc: 2.173 

 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 = 1.370 (BCF = 23.44)
 log Kow used: 2.69 (estimated)

 Volatilization from Water:
 Henry LC: 0.00615 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.452 hours
 Half-Life from Model Lake : 125 hours (5.208 days)

 Removal In Wastewater Treatment:
 Total removal: 71.25 percent
 Total biodegradation: 0.05 percent
 Total sludge adsorption: 2.06 percent
 Total to Air: 69.14 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 5.38 7.58 1000 
 Water 52.8 900 1000 
 Soil 41.2 1.8e+003 1000 
 Sediment 0.622 8.1e+003 0 
 Persistence Time: 153 hr




 

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