ChemSpider 2D Image | Cyanogen bromide | CBrN

Cyanogen bromide

  • Molecular FormulaCBrN
  • Average mass105.921 Da
  • Monoisotopic mass104.921402 Da
  • ChemSpider ID10044

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

208-051-2 [EINECS]
506-68-3 [RN]
Bromine cyanide
Bromocyanide
bromure cyanic
Bromure cyanique [French] [ACD/IUPAC Name]
Cyanbromid [German] [ACD/IUPAC Name]
Cyanic bromide [ACD/Index Name] [ACD/IUPAC Name]
Cyanicbromid
Cyanogen bromide [Wiki]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1697296 [DBID]
MFCD00011597 [DBID]
16772_FLUKA [DBID]
261610_SIAL [DBID]
341894_ALDRICH [DBID]
481432_ALDRICH [DBID]
AI3-28715 [DBID]
BRN 1697296 [DBID]
C91492_SIAL [DBID]
HSDB 708 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      white crystalline solid OU Chemical Safety Data (No longer updated) More details

    • Stability:

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 OU Chemical Safety Data (No longer updated) More details

    • Toxicity:

      Inorganic Compound; Organic Compound; Cyanide Compound; Nitrile; Organobromide; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D0755

    • 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. OU Chemical Safety Data (No longer updated) More details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, version: 14.00

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

Click to predict properties on the Chemicalize site


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