ChemSpider 2D Image | carbonyl sulfide | COS

carbonyl sulfide

  • Molecular FormulaCOS
  • Average mass60.075 Da
  • Monoisotopic mass59.966984 Da
  • ChemSpider ID9644

More details:



Featured data source



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

207-340-0 [EINECS]
463-58-1 [RN]
Carbon oxide sulfide
Carbon oxide sulphide
Carbon oxysulfide
carbonyl sulfide [Wiki]
carbonyl sulphide
methane, oxothioxo-
Methanone, thioxo- [ACD/Index Name]
oxo(thioxo)methane
More...

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

295124_ALDRICH [DBID]
BRN 1697284 [DBID]
c0562 [DBID]
C07331 [DBID]
CHEBI:16573 [DBID]
HSDB 6127 [DBID]
UN2204 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      301 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 27 C; CAS no: 463581; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      303 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 49 C; CAS no: 463581; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      304 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 67 C; CAS no: 463581; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      305 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 86 C; CAS no: 463581; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      277 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 463581; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005.) NIST Spectra nist ri
    • Retention Index (Linear):

      680 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 45C(5min) =>10C/min =>80C =>2C/min =>240C; CAS no: 463581; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Condurso, C.; Verzera, A.; Romeo, V.; Ziino, M.; Trozzi, A.; Ragusa, S., The leaf volatile constituents of Isatis tinctoria by solid-phase microextraction and gas chromatography/mass spectrometry, Planta Medica, 72, 2006, 924-928.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: -50.0±9.0 °C at 760 mmHg
Vapour Pressure: 9092.4±0.1 mmHg at 25°C
Enthalpy of Vaporization: 19.9±3.0 kJ/mol
Flash Point: -76.4±18.7 °C
Index of Refraction: 1.454
Molar Refractivity: 14.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.84
ACD/LogD (pH 5.5): 0.52
ACD/BCF (pH 5.5): 1.46
ACD/KOC (pH 5.5): 45.60
ACD/LogD (pH 7.4): 0.52
ACD/BCF (pH 7.4): 1.46
ACD/KOC (pH 7.4): 45.60
Polar Surface Area: 49 Å2
Polarizability: 5.6±0.5 10-24cm3
Surface Tension: 14.4±3.0 dyne/cm
Molar Volume: 52.6±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) =  -1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  -3.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -102.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.24E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -138.8 deg C
    BP  (exp database):  -50 deg C
    VP  (exp database):  9.41E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.33 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1220 mg/L (25 deg C)
        Exper. Ref:  MACALUSO,P (1969)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  1220.00
       Exper. Ref:  MACALUSO,P (1969)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.92E-002  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 4.81E-02  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.007E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.33  (KowWin est)
  Log Kaw used:  0.294  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  -1.624
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7189
   Biowin2 (Non-Linear Model)     :   0.8962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0664  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7611  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5334
   Biowin6 (MITI Non-Linear Model):   0.6882
 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):  1.25E+006 Pa (9.41E+003 mm Hg)
  Log Koa (Koawin est  ): -1.624
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.39E-012 
       Octanol/air (Koa) model:  5.83E-015 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.64E-011 
       Mackay model           :  1.91E-010 
       Octanol/air (Koa) model:  4.67E-013 

 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): 1.39E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.498
      Log Koc:  0.176 

 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: -1.33 (estimated)

 Volatilization from Water:
    Henry LC:  0.0481 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:     0.8003  hours   (48.02 min)
    Half-Life from Model Lake :      73.72  hours   (3.072 days)

 Removal In Wastewater Treatment:
    Total removal:              94.91  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.32  percent
    Total to Air:               94.57  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       56.5            1e+005       1000       
   Water     42.6            360          1000       
   Soil      0.815           720          1000       
   Sediment  0.078           3.24e+003    0          
     Persistence Time: 145 hr




                    

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