1-Bromo-1-chloroethane C2H4BrCl structure – Flashcards

Flashcard maker : Maisie Clarke

C2H4BrCl structure
Molecular Formula C2H4BrCl
Average mass 143.410 Da
Density 1.7±0.1 g/cm3
Boiling Point 79.5±8.0 °C at 760 mmHg
Flash Point -2.4±8.5 °C
Molar Refractivity 23.9±0.3 cm3
Polarizability 9.5±0.5 10-24cm3
Surface Tension 28.4±3.0 dyne/cm
Molar Volume 86.5±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      82-83 °C Alfa Aesar
      82-83 °C Alfa Aesar L01910
    • Experimental Gravity:

      1.667 g/mL Alfa Aesar L01910
    • Experimental Refraction Index:

      1.466 Alfa Aesar L01910
  • Miscellaneous
    • Safety:

      20/21/22-36/37/38 Alfa Aesar L01910
      26-36/37 Alfa Aesar L01910
      6.1 Alfa Aesar L01910
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar L01910
      H302-H312-H332-H315-H319-H335 Alfa Aesar L01910
      HARMFUL / IRRITANT Alfa Aesar L01910
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L01910
      Warning Alfa Aesar L01910
  • Gas Chromatography
    • Retention Index (Kovats):

      657 (estimated with error: 89) NIST Spectra mainlib_343034

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

Density: 1.7±0.1 g/cm3
Boiling Point: 79.5±8.0 °C at 760 mmHg
Vapour Pressure: 98.2±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.7±3.0 kJ/mol
Flash Point: -2.4±8.5 °C
Index of Refraction: 1.464
Molar Refractivity: 23.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.76
ACD/LogD (pH 5.5): 1.80
ACD/BCF (pH 5.5): 13.84
ACD/KOC (pH 5.5): 228.29
ACD/LogD (pH 7.4): 1.80
ACD/BCF (pH 7.4): 13.84
ACD/KOC (pH 7.4): 228.29
Polar Surface Area: 0 Å2
Polarizability: 9.5±0.5 10-24cm3
Surface Tension: 28.4±3.0 dyne/cm
Molar Volume: 86.5±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) = 1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 90.61 (Adapted Stein & Brown method)
 Melting Pt (deg C): -73.45 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 76.9 (Mean VP of Antoine & Grain methods)
 BP (exp database): 83 deg C
 VP (exp database): 8.51E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2141
 log Kow used: 1.85 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 5011.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.97E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.778E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.85 (KowWin est)
 Log Kaw used: -0.790 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.640
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5217
 Biowin2 (Non-Linear Model) : 0.0049
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7380 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5756 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3331
 Biowin6 (MITI Non-Linear Model): 0.0526
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.9351
 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): 1.13E+004 Pa (85.1 mm Hg)
 Log Koa (Koawin est ): 2.640
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.64E-010 
 Octanol/air (Koa) model: 1.07E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 9.55E-009 
 Mackay model : 2.12E-008 
 Octanol/air (Koa) model: 8.57E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.2690 E-12 cm3/molecule-sec
 Half-Life = 39.766 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.54E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 35.04
 Log Koc: 1.545 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.061E-005 L/mol-sec
 Kb Half-Life at pH 8: 2069.627 years 
 Kb Half-Life at pH 7: 2.070E+004 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.723 (BCF = 5.28)
 log Kow used: 1.85 (estimated)

 Volatilization from Water:
 Henry LC: 0.00397 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.399 hours
 Half-Life from Model Lake : 115.7 hours (4.82 days)

 Removal In Wastewater Treatment:
 Total removal: 61.58 percent
 Total biodegradation: 0.05 percent
 Total sludge adsorption: 1.05 percent
 Total to Air: 60.49 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 43.3 954 1000 
 Water 45.3 900 1000 
 Soil 11.2 1.8e+003 1000 
 Sediment 0.149 8.1e+003 0 
 Persistence Time: 182 hr




 

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