Dibromo(dichloro)methane CBr2Cl2 structure

Flashcard maker : Paulina Ratliff

CBr2Cl2 structure
Molecular Formula CBr2Cl2
Average mass 242.725 Da
Density 2.6±0.1 g/cm3
Boiling Point 130.2±8.0 °C at 760 mmHg
Flash Point 36.2±8.5 °C
Molar Refractivity 31.8±0.3 cm3
Polarizability 12.6±0.5 10-24cm3
Surface Tension 48.1±3.0 dyne/cm
Molar Volume 94.2±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      38 °C Jean-Claude Bradley Open Melting Point Dataset 19375
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      843 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 594183; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Comparative Characterization of Conditions for Unambuguous Chromatographic Identification of Organic Compounds, Zh. Anal. Khim., 56(9), 2001, 915-924, In original 915-924.) NIST Spectra nist ri
      845 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 594183; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Comparative Characterization of Conditions for Unambuguous Chromatographic Identification of Organic Compounds, Zh. Anal. Khim., 56(9), 2001, 915-924, In original 915-924.) NIST Spectra nist ri

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

Density: 2.6±0.1 g/cm3
Boiling Point: 130.2±8.0 °C at 760 mmHg
Vapour Pressure: 12.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.3±3.0 kJ/mol
Flash Point: 36.2±8.5 °C
Index of Refraction: 1.590
Molar Refractivity: 31.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 120.82
ACD/KOC (pH 5.5): 1076.47
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 120.82
ACD/KOC (pH 7.4): 1076.47
Polar Surface Area: 0 Å2
Polarizability: 12.6±0.5 10-24cm3
Surface Tension: 48.1±3.0 dyne/cm
Molar Volume: 94.2±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) = 2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 157.28 (Adapted Stein & Brown method)
 Melting Pt (deg C): -6.05 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.77 (Modified Grain method)
 MP (exp database): 38 deg C
 BP (exp database): 150.2 deg C
 Subcooled liquid VP: 3.63 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 149.8
 log Kow used: 2.62 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 742.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.21E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.906E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.62 (KowWin est)
 Log Kaw used: -2.306 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.926
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.1329
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.1622 (months )
 Biowin4 (Primary Survey Model) : 3.2136 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2533
 Biowin6 (MITI Non-Linear Model): 0.0015
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.1907
 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): 484 Pa (3.63 mm Hg)
 Log Koa (Koawin est ): 4.926
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.2E-009 
 Octanol/air (Koa) model: 2.07E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.24E-007 
 Mackay model : 4.96E-007 
 Octanol/air (Koa) model: 1.66E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.0000 E-12 cm3/molecule-sec
 Half-Life = -------
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.6E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 48.64
 Log Koc: 1.687 

 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 = 1.318 (BCF = 20.81)
 log Kow used: 2.62 (estimated)

 Volatilization from Water:
 Henry LC: 0.000121 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 9.128 hours
 Half-Life from Model Lake : 230.2 hours (9.592 days)

 Removal In Wastewater Treatment:
 Total removal: 9.02 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 3.25 percent
 Total to Air: 5.67 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 5.39 1e+005 1000 
 Water 16.8 1.44e+003 1000 
 Soil 77.7 2.88e+003 1000 
 Sediment 0.182 1.3e+004 0 
 Persistence Time: 1.03e+003 hr




 

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