Cyanogen bromide CBrN structure

CBrN structure
Molecular Formula CBrN
Average mass 105.921 Da
Density 2.1±0.1 g/cm3
Boiling Point 61.5±9.0 °C at 760 mmHg
Flash Point -9.0±18.7 °C
Molar Refractivity 14.3±0.3 cm3
Polarizability 5.7±0.5 10-24cm3
Surface Tension 43.3±3.0 dyne/cm
Molar Volume 51.6±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white crystalline solid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Reacts violently with water and with mineral and organic acids. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      26/27/28-32-34-50/53 Alfa Aesar 32731
      6.1 Alfa Aesar 32731
      7-28-29-45-60-61 Alfa Aesar 32731
      Danger Alfa Aesar 32731
      DANGER: CORROSIVE, causes CNS injury, skin and eye burns Alfa Aesar 32731, 43446
      H300-H310-H330-H400-H410-EUH032 Alfa Aesar 32731
      P260-P301+P310-P304+P340-P320-P330-P361-P405-P501a Alfa Aesar 32731
      Safety glasses, gloves, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      482 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 60 m; Column type: Capillary; Description: 40C(6min)=>5C/min=>80C=>10C/min=>200C; CAS no: 506683; Active phase: SPB-1; Carrier gas: He; Phase thickness: 5 um; Data type: Normal alkane RI; Authors: Flanagan, R.J.; Streete, P.J.; Ramsey, J.D., Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56.) NIST Spectra nist ri

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

Density: 2.1±0.1 g/cm3
Boiling Point: 61.5±9.0 °C at 760 mmHg
Vapour Pressure: 184.9±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.4±3.0 kJ/mol
Flash Point: -9.0±18.7 °C
Index of Refraction: 1.467
Molar Refractivity: 14.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.85
ACD/LogD (pH 5.5): 1.03
ACD/BCF (pH 5.5): 3.58
ACD/KOC (pH 5.5): 86.64
ACD/LogD (pH 7.4): 1.03
ACD/BCF (pH 7.4): 3.58
ACD/KOC (pH 7.4): 86.64
Polar Surface Area: 24 Å2
Polarizability: 5.7±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 51.6±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) = -0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 125.76 (Adapted Stein & Brown method)
 Melting Pt (deg C): -43.78 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 12.1 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.084e+005
 log Kow used: -0.29 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3.2488e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : Incomplete
 Group Method: 2.45E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.556E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6971
 Biowin2 (Non-Linear Model) : 0.8183
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9651 (weeks )
 Biowin4 (Primary Survey Model) : 3.6949 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3970
 Biowin6 (MITI Non-Linear Model): 0.3700
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8361
 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): 1.49E+003 Pa (11.2 mm Hg)
 Log Koa (): not available
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.01E-009 
 Octanol/air (Koa) model: not available
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 7.26E-008 
 Mackay model : 1.61E-007 
 Octanol/air (Koa) model: not available

 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): 1.17E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 4.5
 Log Koc: 0.653 

 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 = 0.500 (BCF = 3.162)
 log Kow used: -0.29 (estimated)

 Volatilization from Water:
 Henry LC: 0.0245 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.075 hours
 Half-Life from Model Lake : 98.02 hours (4.084 days)

 Removal In Wastewater Treatment:
 Total removal: 90.51 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 0.39 percent
 Total to Air: 90.09 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 56.2 1e+005 1000 
 Water 42.6 360 1000 
 Soil 1.16 720 1000 
 Sediment 0.0783 3.24e+003 0 
 Persistence Time: 145 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = -0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 125.76 (Adapted Stein & Brown method)
 Melting Pt (deg C): -43.78 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 12.1 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.084e+005
 log Kow used: -0.29 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3.2488e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : Incomplete
 Group Method: 2.45E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.556E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6971
 Biowin2 (Non-Linear Model) : 0.8183
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9651 (weeks )
 Biowin4 (Primary Survey Model) : 3.6949 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3970
 Biowin6 (MITI Non-Linear Model): 0.3700
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8361
 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): 1.49E+003 Pa (11.2 mm Hg)
 Log Koa (): not available
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.01E-009 
 Octanol/air (Koa) model: not available
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 7.26E-008 
 Mackay model : 1.61E-007 
 Octanol/air (Koa) model: not available

 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): 1.17E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 4.5
 Log Koc: 0.653 

 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 = 0.500 (BCF = 3.162)
 log Kow used: -0.29 (estimated)

 Volatilization from Water:
 Henry LC: 0.0245 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.075 hours
 Half-Life from Model Lake : 98.02 hours (4.084 days)

 Removal In Wastewater Treatment:
 Total removal: 90.51 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 0.39 percent
 Total to Air: 90.09 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 56.2 1e+005 1000 
 Water 42.6 360 1000 
 Soil 1.16 720 1000 
 Sediment 0.0783 3.24e+003 0 
 Persistence Time: 145 hr




 

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