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ChemSpider 2D Image | Hydrogen cyanide | CHN

Hydrogen cyanide

  • Molecular FormulaCHN
  • Average mass27.025 Da
  • Monoisotopic mass27.010899 Da
  • ChemSpider ID748

More details:






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

Hydrogen cyanide [ACD/IUPAC Name] [Wiki]
12790-65-7 secondary RN [RN]
2074-87-5 [RN]
4-02-00-00050 [Beilstein]
74-90-8 [RN]
Acide hydrocyanique [French] [ACD/IUPAC Name]
Acido cianidrico [Italian]
Blausaeure [German]
Blausaure [German]
Blauwzuur [Dutch]
More...

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

UN 1613 [DBID]
UN 1614 [DBID]
UN 3294 [DBID]
AI3-31100-X [DBID]
BRN 1718793 [DBID]
C01326 [DBID]
Caswell No. 483 [DBID]
CHEBI:18407 [DBID]
CHEMBL183419 [DBID]
CYN [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless or pale-blue liquid or gas (above 78F) with a bitter, almond-like odor. [Note: Often used as a 96% solution in water.] NIOSH MW6825000
    • Toxicity:

      Organic Compound; Cyanide Compound; Nitrile; Pollutant; Food Toxin; Metabolite; Industrial/Workplace Toxin; Natural Compound Toxin, Toxin-Target Database T3D0133
    • First-Aid:

      Eye: Irrigate immediately Skin: Water flush immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH MW6825000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH MW6825000
    • Symptoms:

      Asphyxia; lassitude (weakness, exhaustion), headache, confusion; nausea, vomiting; increased rate and depth of respiration or respiration slow and gasping; thyroid, blood changes NIOSH MW6825000
    • Target Organs:

      central nervous system, cardiovascular system, thyroid, blood NIOSH MW6825000
    • Incompatibility:

      Amines, oxidizers, acids, sodium hydroxide, calcium hydroxide, sodium carbonate, caustics, ammonia [Note: Can polymerize at 122-140F.] NIOSH MW6825000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet (flammable) Change: No recommendation Provide: Eyewash, Quick drench NIOSH MW6825000
    • Exposure Limits:

      NIOSH REL : ST 4.7 ppm (5 mg/m 3 ) [skin] OSHA PEL ?: TWA 10 ppm (11 mg/m 3 ) [skin] NIOSH MW6825000
    • Chemical Class:

      A one-carbon compound consisting of a methine group triple bonded to a nitrogen atom ChEBI CHEBI:18407, CHEBI:29306
  • Gas Chromatography
    • Retention Index (Kovats):

      319.9 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.15 mm; Column length: 25 m; Column type: Capillary; Start T: 20 C; CAS no: 74908; Active phase: CP Sil 5 CB; Carrier gas: H2; Phase thickness: 2 um; Data type: Kovats RI; Authors: Do, L.; Raulin, F., Gas chromatography of Titan's atmosphere. III. Analysis of low-molecular-weight hydrocarbons and nitriles with a CP-Sil-5 CB WCOT capillary column, J. Chromatogr., 591, 1992, 297-301.) NIST Spectra nist ri
      300 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 10 m; Column type: Capillary; Start T: 160 C; CAS no: 74908; Active phase: PoraPLOT Q; Carrier gas: H2; Phase thickness: 10 um; Data type: Kovats RI; Authors: Do, L.; Raulin, F., Gas chromatography of Titan's atmosphere. I. Analysis of low-molecular-weight hydrocarbons and nitriles with a PoraPLOT Q porous polymer coated open-tubular capillary column, J. Chromatogr., 481, 1989, 45-54.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      320 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 74908; Active phase: Polydimethyl siloxane; Data type: Normal alkane RI; Authors: Staples, E.J., Creating a compound library for chemical warfare agents for the ZNose, 2006.) NIST Spectra nist ri

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

Density: 0.7±0.1 g/cm3
Boiling Point: 25.7±9.0 °C at 760 mmHg
Vapour Pressure: 740.3±0.1 mmHg at 25°C
Enthalpy of Vaporization: 27.2±3.0 kJ/mol
Flash Point: -32.5±11.2 °C
Index of Refraction: 1.262
Molar Refractivity: 6.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.25
ACD/LogD (pH 5.5): -0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 23.33
ACD/LogD (pH 7.4): -0.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 23.33
Polar Surface Area: 24 Å2
Polarizability: 2.5±0.5 10-24cm3
Surface Tension: 18.9±3.0 dyne/cm
Molar Volume: 38.9±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) =  -0.69
    Log Kow (Exper. database match) =  -0.25
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  48.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -87.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  732  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -13.4 deg C
    BP  (exp database):  26 deg C
    VP  (exp database):  7.42E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.54e+004
       log Kow used: -0.25 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (25 deg C)
        Exper. Ref:  METCALF,RL (1978)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0715e+005 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  METCALF,RL (1978)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-002  atm-m3/mole
   Group Method:   2.45E-002  atm-m3/mole
   Exper Database: 1.33E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.729E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.25  (exp database)
  Log Kaw used:  -2.265  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.015
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7347
   Biowin2 (Non-Linear Model)     :   0.9324
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1394  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8087  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6317
   Biowin6 (MITI Non-Linear Model):   0.8514
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.89E+004 Pa (742 mm Hg)
  Log Koa (Koawin est  ): 2.015
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.03E-011 
       Octanol/air (Koa) model:  2.54E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.1E-009 
       Mackay model           :  2.43E-009 
       Octanol/air (Koa) model:  2.03E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0300 E-12 cm3/molecule-sec
      Half-Life =   356.533 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.76E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.71
      Log Koc:  0.433 

 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: -0.25 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000133 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      2.819  hours
    Half-Life from Model Lake :      74.35  hours   (3.098 days)

 Removal In Wastewater Treatment:
    Total removal:               8.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.66  percent
    Total to Air:                6.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       22.3            8.56e+003    1000       
   Water     42.9            360          1000       
   Soil      34.7            720          1000       
   Sediment  0.0789          3.24e+003    0          
     Persistence Time: 261 hr




                    

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