ChemSpider 2D Image | Methyl thiocyanate | C2H3NS

Methyl thiocyanate

  • Molecular FormulaC2H3NS
  • Average mass73.117 Da
  • Monoisotopic mass72.998619 Da
  • ChemSpider ID10695

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

Methyl thiocyanate [ACD/IUPAC Name]
Methylthiocyanat [German] [ACD/IUPAC Name]
Thiocyanate de méthyle [French] [ACD/IUPAC Name]
Thiocyanic acid, methyl ester [ACD/Index Name]
209-134-6 [EINECS]
4-03-00-00327 [Beilstein]
556-64-9 [RN]
CH3SCN
MeSCN
Methane, thiocyanato-
More...

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

AI3-16178 [DBID]
BRN 1098357 [DBID]
HSDB 5691 [DBID]
NSC 9368 [DBID]
NSC9368 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      10-23/25-32-36/37/38 Alfa Aesar H27879
      26-36/37-45 Alfa Aesar H27879
      8 Alfa Aesar H27879
      Danger Alfa Aesar H27879
      H301-H330-H226-H315-H319-H335-EUH032 Alfa Aesar H27879
      P210-P301+P310-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P405-P501a Alfa Aesar H27879
  • Gas Chromatography
    • Retention Index (Kovats):

      716 (estimated with error: 89) NIST Spectra mainlib_230450, replib_322, replib_118611
    • Retention Index (Normal Alkane):

      665 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 30 C; End T: 200 C; End time: 20 min; Start time: 25 min; CAS no: 556649; Active phase: DB-1; Data type: Normal alkane RI; Authors: Hansen, M.; Buttery, R.G.; Stern, D.J.; Cantwell, M.I.; Ling, L.C., Broccoli storage under low-oxygen atmosphere: Identification of higher boiling volatiles, J. Agric. Food Chem., 40(5), 1992, 850-852.) NIST Spectra nist ri
      1295 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.53 mm; Column length: 60 m; Column type: Capillary; Description: 40C (2min)=> 16C/min => 120C =>15C/min =>240C(3min); CAS no: 556649; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Forney, C.F.; Jordan, M.A., Induction of volatile compounds in broccoli by postharvest hot-water dips, J. Agric. Food Chem., 46(12), 1998, 5295-5301.) NIST Spectra nist ri
    • Retention Index (Linear):

      665 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 250 C; Start time: 0.1 min; CAS no: 556649; Active phase: DB-1; Data type: Linear RI; Authors: Flath, R.A.; Light, D.M.; Jang, E.B.; Mon, T.R.; John, J.O., Headspace Examination of Volatile Emissions from Ripening Papaya (Carica papaya L., Solo Variety), J. Agric. Food Chem., 38(4), 1990, 1060-1063.) NIST Spectra nist ri
      661 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 556649; Active phase: Mega 5MS; 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
      723 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 280 C; End time: 5 min; CAS no: 556649; Active phase: HP-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Solina, M.; Baumgartner, P.; Johnson, R.L.; Whitfield, F.B., Volatile aroma components of soy protein isolate and acid-hydrolysed vegetable protein, Food Chem., 90, 2005, 861-873.) NIST Spectra nist ri
      711 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 5C(5min) => 3C/min => 20C => 5C/min =>100C 15C/min => 150C (5min); CAS no: 556649; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Engel, E.; Baty, C.; le Corre, D.; Souchon, I.; Martin, N., Flavor-active compounds potentially implicated in cooked cauliflower acceptance, J. Agric. Food Chem., 50, 2002, 6459-6467.) NIST Spectra nist ri
      1276 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 200 C; End time: 10 min; Start time: 1 min; CAS no: 556649; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cho, I.H.; Namgung, H.-J.; Choi, H.-K.; Kim, Y.-S., Volatiles and key odorants in the pileus and stipe of pine-mushroom (Tricholoma matsutake Sing.), Food Chem., 106, 2008, 71-76., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 200 C; End time: 10 min; Start time: 1 min; CAS no: 556649; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cho, I.H.; Choi, H.-K.; Kim, Y.-S., Difference in the volatile composition of pine-mushrooms (Tricholoma matsutake Sing.) according to their grades, J. Agric. Food Chem., 54, 2006, 4820-4825.) NIST Spectra nist ri
      1274 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 200 C; End time: 10 min; Start time: 1 min; CAS no: 556649; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cho, I.H.; Choi, H.-K.; Kim, Y.-S., Difference in the volatile composition of pine-mushrooms (Tricholoma matsutake Sing.) according to their grades, J. Agric. Food Chem., 54, 2006, 4820-4825.) NIST Spectra nist ri
      1278 (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: 556649; 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
      1266 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 200 C; End time: 60 min; Start time: 5 min; CAS no: 556649; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cha, Y.J.; Kim, H.; Cadwallader, K.R., Aroma-active compounds in Kimchi during fermentation, J. Agric. Food Chem., 46(5), 1998, 1944-1953.) 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: 123.1±3.0 °C at 760 mmHg
Vapour Pressure: 13.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.1±3.0 kJ/mol
Flash Point: 38.3±0.0 °C
Index of Refraction: 1.470
Molar Refractivity: 19.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.44
ACD/LogD (pH 5.5): 0.76
ACD/BCF (pH 5.5): 2.22
ACD/KOC (pH 5.5): 61.58
ACD/LogD (pH 7.4): 0.76
ACD/BCF (pH 7.4): 2.22
ACD/KOC (pH 7.4): 61.58
Polar Surface Area: 49 Å2
Polarizability: 7.6±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 68.9±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) =  0.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  139.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -46.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.78  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -5 deg C
    BP  (exp database):  132.9 deg C
    VP  (exp database):  1.21E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.22e+004
       log Kow used: 0.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40474 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.38E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.623E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.73  (KowWin est)
  Log Kaw used:  -2.747  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.477
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7127
   Biowin2 (Non-Linear Model)     :   0.8777
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0376  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7423  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4950
   Biowin6 (MITI Non-Linear Model):   0.6069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7565
 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):  1.61E+003 Pa (12.1 mm Hg)
  Log Koa (Koawin est  ): 3.477
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86E-009 
       Octanol/air (Koa) model:  7.36E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.72E-008 
       Mackay model           :  1.49E-007 
       Octanol/air (Koa) model:  5.89E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0608 E-12 cm3/molecule-sec
      Half-Life =    10.083 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.08E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.3
      Log Koc:  0.919 

 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: 0.73 (estimated)

 Volatilization from Water:
    Henry LC:  4.38E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       12.3  hours
    Half-Life from Model Lake :      205.9  hours   (8.579 days)

 Removal In Wastewater Treatment:
    Total removal:               4.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.74  percent
    Total to Air:                2.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       11.3            242          1000       
   Water     43              360          1000       
   Soil      45.7            720          1000       
   Sediment  0.0826          3.24e+003    0          
     Persistence Time: 318 hr




                    

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