1-Bromo-2-chlorobutane C4H8BrCl structure

Flashcard maker : Ewan Tanner

C4H8BrCl structure
Molecular Formula C4H8BrCl
Average mass 171.463 Da
Density 1.4±0.1 g/cm3
Boiling Point 142.0±8.0 °C at 760 mmHg
Flash Point 51.3±8.5 °C
Molar Refractivity 33.1±0.3 cm3
Polarizability 13.1±0.5 10-24cm3
Surface Tension 29.8±3.0 dyne/cm
Molar Volume 119.5±3.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density: 1.4±0.1 g/cm3
Boiling Point: 142.0±8.0 °C at 760 mmHg
Vapour Pressure: 7.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 36.3±3.0 kJ/mol
Flash Point: 51.3±8.5 °C
Index of Refraction: 1.466
Molar Refractivity: 33.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.49
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 56.24
ACD/KOC (pH 5.5): 622.76
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 56.24
ACD/KOC (pH 7.4): 622.76
Polar Surface Area: 0 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 29.8±3.0 dyne/cm
Molar Volume: 119.5±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): 137.56 (Adapted Stein & Brown method)
 Melting Pt (deg C): -48.47 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.11 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 231.9
 log Kow used: 2.83 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 505.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.00E-003 atm-m3/mole
 Group Method: 3.97E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.917E-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: -0.543 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.373
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5084
 Biowin2 (Non-Linear Model) : 0.0033
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6760 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5351 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3484
 Biowin6 (MITI Non-Linear Model): 0.0552
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.9871
 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): 872 Pa (6.54 mm Hg)
 Log Koa (Koawin est ): 3.373
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.44E-009 
 Octanol/air (Koa) model: 5.79E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.24E-007 
 Mackay model : 2.75E-007 
 Octanol/air (Koa) model: 4.64E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.0148 E-12 cm3/molecule-sec
 Half-Life = 10.540 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 130.8
 Log Koc: 2.117 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.650E-004 L/mol-sec
 Kb Half-Life at pH 8: 133.135 years 
 Kb Half-Life at pH 7: 1331.350 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.479 (BCF = 30.13)
 log Kow used: 2.83 (estimated)

 Volatilization from Water:
 Henry LC: 0.000397 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 3.267 hours
 Half-Life from Model Lake : 145.4 hours (6.06 days)

 Removal In Wastewater Treatment:
 Total removal: 18.83 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 3.97 percent
 Total to Air: 14.76 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 7.23 253 1000 
 Water 16.4 900 1000 
 Soil 76.2 1.8e+003 1000 
 Sediment 0.257 8.1e+003 0 
 Persistence Time: 665 hr




 

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