ChemSpider 2D Image | Methyl isothiocyanate | C2H3NS

Methyl isothiocyanate

  • Molecular FormulaC2H3NS
  • Average mass73.117 Da
  • Monoisotopic mass72.998619 Da
  • ChemSpider ID10694

More details:



Featured data source



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

(methylimino)(thioxo)methane
209-132-5 [EINECS]
556-61-6 [RN]
Isothiocyanate de methyle [French]
Isothiocyanatomethan [German] [ACD/IUPAC Name]
Isothiocyanatomethane [ACD/IUPAC Name]
Isothiocyanatométhane [French] [ACD/IUPAC Name]
Isotiocianato de metilo [Spanish]
Isotiocianato di metile [Italian]
Methane, (methylimino)thioxo- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

112771_ALDRICH [DBID]
45576_RIEDEL [DBID]
67720_FLUKA [DBID]
AI3-28257 [DBID]
Caswell No. 573 [DBID]
EPA Pesticide Chemical Code 068103 [DBID]
HSDB 6396 [DBID]
NCGC00090735-01 [DBID]
UN2477 [DBID]
WN 12 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless solid Oxford University Chemical Safety Data (No longer updated) More details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

      Stable. Incompatible with strong oxidizing agents, alcohols, strong bases, amines. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 72 mg kg-1, SKN-RAT LD50 2780 mg kg-1, IPR-RAT LD50 54 mg kg-1, SCU-RAT LD50 59 mg kg-1, ORL-MUS LD50 90 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      23/25-34-43-50/53 Alfa Aesar A11757
      36/37-38-45-60-61 Alfa Aesar A11757
      6.1 Alfa Aesar A11757
      Danger Alfa Aesar A11757
      DANGER: POISON, FLAMMABLE, causes CNS injury Alfa Aesar A11757
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A11757
      Gloves, safety glasses, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      H301-H331-H314-H400-H410-H317 Alfa Aesar A11757
      Highly toxic/corrosive/Skin sensitizer/Flammable/Very toxic to aquatic life SynQuest 7168-1-28, 75304
      P260-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A11757
      R10,R18R26/27/28,R34,R41,R43,R50/53 SynQuest 7168-1-28, 75304
      S13,S16,S22,S24/25,S26,S28,S33,S36/37/39,S45,S61 SynQuest 7168-1-28, 75304
      T,N Abblis Chemicals AB1001507
    • Chemical Class:

      An isothiocyanate having a methyl group attached to the nitrogen. ChEBI CHEBI:78337
  • Gas Chromatography
    • Retention Index (Kovats):

      725.6 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 1.8 m; Column type: Packed; Start T: 120 C; CAS no: 556616; Active phase: UCW-98; Carrier gas: N2; Substrate: Chromosorb WAW DNCS; Data type: Kovats RI; Authors: Rajniakova, O.; Floch, L., Study of the properties of ethyl isothiocyanatocarboxylates by means of gas chromatography and mass spectroscopy, Chem. Pap., 47(2), 1993, 106-108.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      689 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 556616; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Encyclopedia of Chromatography. Derivatization of Amines, Amino Acids, Amides and Imides for GC Analysis, Marcel Dekker, Inc, New York - Basel, 2001, 224.) NIST Spectra nist ri
      704 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 3 min at 5 C; 5 - 50 C at 3 deg/min; 50 - 220 C at 5 deg/min; CAS no: 556616; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ciccioli, P.; Brancaleoni, E.; Cecinato, A.; Sparapani, R.; Frattoni, M., Identification and determination of biogenic and anthropogenic volatile organic compounds in forest areas of Northern and Southern Europe and a remote site of the Himalaya region by high-resolution gas chromatography-mass spectrometry, J. Chromatogr., 643, 1993, 55-69., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; CAS no: 556616; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ciccioli, P.; Cecinato, A.; Brancaleoni, E.; Brachetti, A.; Frattoni, M.; Sparapani, R., Composition and Distribution of Polar and Non-Polar VOCs in Urban, Rural, Forest and Remote Areas, Eur Commission EUR, , 1994, 549-568.) NIST Spectra nist ri
      741 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 45 C; End T: 290 C; Start time: 1 min; CAS no: 556616; Active phase: DB-5; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Haney, C.A.; Merkle, J.A.; Larick, D.K., Using GC/MS for the identification of volatile and semi-volatile components in food, MS Application note, 1993, 7.) NIST Spectra nist ri
      702.1 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 1.83 m; Column type: Packed; Heat rate: 10 K/min; Start T: 50 C; End T: 350 C; CAS no: 556616; Active phase: UCW-98; Carrier gas: N2; Substrate: Diatoport (80-100 mesh); Data type: Normal alkane RI; Authors: Komanova, E.; Knoppova, V.; Koman, V.; Malinova, A., The gas chromatography of isothiocyanates and 3-substituted rhodanines, J. Chromatogr., 62, 1971, 132-134.) NIST Spectra nist ri
      1228 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 70 C; End T: 180 C; Start time: 4 min; CAS no: 556616; Active phase: HP-20M; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Blazevic, I.; Mastelic, J., Free and bounded volatiles of rocket (Eruca sativa Mill.), Fravour Fragr. J., 23, 2008, 278-285.) NIST Spectra nist ri
    • Retention Index (Linear):

      705 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.18 mm; Column length: 20 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 60 C; End T: 220 C; End time: 5 min; Start time: 3 min; CAS no: 556616; Active phase: DB-1; Phase thickness: 0.18 um; Data type: Linear RI; Authors: Rochat S.; de Saint Laumer J.Y.; Chaintreau A., Analysis of sulfur compounds from the in-oven roast beef aroma by comprehensive two-dimensional gas chromatography, J. Chromatogr. A, 1147, 2007, 85-94.) NIST Spectra nist ri
      709 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.18 mm; Column length: 20 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 60 C; End T: 220 C; End time: 5 min; Start time: 3 min; CAS no: 556616; Active phase: DB-1; Phase thickness: 0.18 um; Data type: Linear RI; Authors: Rochat S.; de Saint Laumer J.Y.; Chaintreau A., Analysis of sulfur compounds from the in-oven roast beef aroma by comprehensive two-dimensional gas chromatography, J. Chromatogr. A, 1147, 2007, 85-94.) NIST Spectra nist ri
      742 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Description: 60C=>3C/min => 106C =>6C/min =>280C; CAS no: 556616; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Afsharypuor, S.; Jeiran, K.; Jazy, A.A., First investigation of the flavour profiles of the leaf, ripe fruit and root of Capparis spinosa var. mucronifolia from Iran, Pharm. Acta Helv., 72, 1998, 307-309.) NIST Spectra nist ri
      1243 (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: 556616; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Romeo, V.; Ziino, M.; Giuffrrida, D.; Condurso, C.; Verzera, A., Flavour profile of capers (Capparis spinosa L.) from the Eolian Archipelago by HS-SPME/GC?MS, Food Chem., 101, 2007, 1272-1278.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 107.8±3.0 °C at 760 mmHg
Vapour Pressure: 31.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.2±3.0 kJ/mol
Flash Point: 32.2±0.0 °C
Index of Refraction: 1.488
Molar Refractivity: 22.0±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.94
ACD/LogD (pH 5.5): 1.44
ACD/BCF (pH 5.5): 7.26
ACD/KOC (pH 5.5): 143.89
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 7.26
ACD/KOC (pH 7.4): 143.89
Polar Surface Area: 44 Å2
Polarizability: 8.7±0.5 10-24cm3
Surface Tension: 26.3±7.0 dyne/cm
Molar Volume: 76.2±7.0 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) =  1.30
    Log Kow (Exper. database match) =  0.94
       Exper. Ref:  Pomona (1987)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  90.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -63.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  12.2  (Modified Grain method)
    MP  (exp database):  36 deg C
    BP  (exp database):  119 deg C
    VP  (exp database):  3.54E+00 mm Hg at 25 deg C
    Subcooled liquid VP: 4.55 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.113e+004
       log Kow used: 0.94 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  7600 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14542 mg/L
    Wat Sol (Exper. database match) =  7600.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.11E-003  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 4.48E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.554E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.94  (exp database)
  Log Kaw used:  -2.737  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.677
      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):  607 Pa (4.55 mm Hg)
  Log Koa (Koawin est  ): 3.677
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.95E-009 
       Octanol/air (Koa) model:  1.17E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.79E-007 
       Mackay model           :  3.96E-007 
       Octanol/air (Koa) model:  9.33E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1360 E-12 cm3/molecule-sec
      Half-Life =    78.647 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.87E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.477
      Log Koc:  0.541 

 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: 0.94 (expkow database)

 Volatilization from Water:
    Henry LC:  4.48E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      12.05  hours
    Half-Life from Model Lake :      203.1  hours   (8.463 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                2.36  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       13.2            1.89e+003    1000       
   Water     40.9            360          1000       
   Soil      45.8            720          1000       
   Sediment  0.0811          3.24e+003    0          
     Persistence Time: 332 hr




                    

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