ChemSpider 2D Image | Isopropyl mustard oil | C4H7NS

Isopropyl mustard oil

  • Molecular FormulaC4H7NS
  • Average mass101.170 Da
  • Monoisotopic mass101.029922 Da
  • ChemSpider ID67806

More details:

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

218-851-3 [EINECS]
2253-73-8 [RN]
2-Isothiocyanatopropan [German] [ACD/IUPAC Name]
2-Isothiocyanatopropane [ACD/IUPAC Name]
2-Isothiocyanatopropane [French] [ACD/IUPAC Name]
Isopropyl mustard oil
MFCD00037830 [MDL number]
Propane, 2-isothiocyanato- [ACD/Index Name]

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

46561PKP9T [DBID]
e2 [DBID]
ZINC01841344 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-42286]
    • Safety:

      10-20/21/22-34 Alfa Aesar A11641
      20/21/22 Novochemy [NC-42286]
      20/21/36/37/39 Novochemy [NC-42286]
      26-36/37/39-45 Alfa Aesar A11641
      3 Alfa Aesar A11641
      Danger Alfa Aesar A11641
      DANGER: CORROSIVE, POISON, irritates skin and eyes Alfa Aesar A11641
      DANGER: FLAMMABLE, CORROSIVE, burns skin and eyes Alfa Aesar A11641
      GHS07; GHS09 Novochemy [NC-42286]
      H314-H226-H302-H312-H332 Alfa Aesar A11641
      H332; H403 Novochemy [NC-42286]
      IRRITANT Matrix Scientific 086091
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-42286]
      P210-P260-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A11641
      R52/930 Novochemy [NC-42286]
      Toxic/Flammable/Irritant/Moisture Sensitive/Store under Argon/Keep Cold SynQuest 62300, 7168-1-X2
      Warning Novochemy [NC-42286]
  • Gas Chromatography
    • Retention Index (Kovats):

      817.9 (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: 2253738; 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 (Linear):

      837 (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: 2253738; 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
      1177 (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: 2253738; 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: 0.9±0.1 g/cm3
Boiling Point: 140.7±9.0 °C at 760 mmHg
Vapour Pressure: 7.6±0.3 mmHg at 25°C
Enthalpy of Vaporization: 36.2±3.0 kJ/mol
Flash Point: 28.4±26.5 °C
Index of Refraction: 1.486
Molar Refractivity: 31.0±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.82
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 22.90
ACD/KOC (pH 5.5): 327.37
ACD/LogD (pH 7.4): 2.09
ACD/BCF (pH 7.4): 22.90
ACD/KOC (pH 7.4): 327.37
Polar Surface Area: 44 Å2
Polarizability: 12.3±0.5 10-24cm3
Surface Tension: 25.4±7.0 dyne/cm
Molar Volume: 107.9±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  123.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -49.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  13.2  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1508
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2843.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.48E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.165E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -0.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.860
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6994
   Biowin2 (Non-Linear Model)     :   0.8281
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9756  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7018  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3613
   Biowin6 (MITI Non-Linear Model):   0.3880
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5111
 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):  1.64E+003 Pa (12.3 mm Hg)
  Log Koa (Koawin est  ): 2.860
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E-009 
       Octanol/air (Koa) model:  1.78E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.61E-008 
       Mackay model           :  1.46E-007 
       Octanol/air (Koa) model:  1.42E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.2746 E-12 cm3/molecule-sec
      Half-Life =     4.702 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    56.429 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.06E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.914
      Log Koc:  0.996 

 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 = 1.001 (BCF = 10.01)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  0.00548 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.134  hours
    Half-Life from Model Lake :      96.71  hours   (4.03 days)

 Removal In Wastewater Treatment:
    Total removal:              68.69  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     1.19  percent
    Total to Air:               67.46  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       35.1            113          1000       
   Water     45.6            360          1000       
   Soil      19              720          1000       
   Sediment  0.208           3.24e+003    0          
     Persistence Time: 139 hr


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