ChemSpider 2D Image | TOSMIC | C9H9NO2S


  • Molecular FormulaC9H9NO2S
  • Average mass195.238 Da
  • Monoisotopic mass195.035400 Da
  • ChemSpider ID142204

More details:

Featured data source

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

(p-Tolylsulfonyl)methyl isocyanide
1-[(Isocyanomethyl)sulfonyl]-4-methylbenzene [ACD/IUPAC Name]
1-[(Isocyanométhyl)sulfonyl]-4-méthylbenzène [French] [ACD/IUPAC Name]
1-[(Isocyanomethyl)sulfonyl]-4-methylbenzol [German] [ACD/IUPAC Name]
253-140-1 [EINECS]
36635-61-7 [RN]
4-Toluenesulfonylmethyl isocyanide
Benzene, 1-((isocyanomethyl)sulfonyl)-4-methyl-

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

[36635-61-7] [DBID]
89816_FLUKA [DBID]
AIDS134172 [DBID]
AIDS-134172 [DBID]
BR-48192 [DBID]
EINECS 253-140-1 [DBID] [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Light-yellow Crystalline Powder Novochemy [NC-45814]
    • Toxicity:

      Organic Compound; Aromatic Hydrocarbon; Cyanide Compound; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D1653
    • Safety:

      20/21/22 Novochemy [NC-45814]
      20/21/36/37/39 Novochemy [NC-45814]
      23/24/25 Alfa Aesar A14312
      36/37-45 Alfa Aesar A14312
      6.1 Alfa Aesar A14312
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A14312
      Danger Alfa Aesar A14312
      Danger Biosynth W-106600
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A14312
      GHS06 Biosynth W-106600
      GHS07; GHS09 Novochemy [NC-45814]
      H300-H311-H331 Alfa Aesar A14312
      H301; H311; H331 Biosynth W-106600
      H332; H403 Novochemy [NC-45814]
      IRRITANT Matrix Scientific 075610
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-45814]
      P261; P280; P301+P310; P311 Biosynth W-106600
      P280h-P309-P310 Alfa Aesar A14312
      R23/24/25 SynQuest 61042, 8763-1-01
      R52/130 Novochemy [NC-45814]
      S22,S24/25,S26,S36/37/39,S45 SynQuest 61042, 8763-1-01
      Toxic/Light Sensitive/Air Sensitive/Moisture Sensitive/Keep Cold/Store under Argon SynQuest 61042, 8763-1-01
      Warning Novochemy [NC-45814]

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

Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 47 Å2
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00164  (Modified Grain method)
    Subcooled liquid VP: 0.00458 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4784
       log Kow used: 1.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4883 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.20E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.807E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.15  (KowWin est)
  Log Kaw used:  -4.531  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.681
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7093
   Biowin2 (Non-Linear Model)     :   0.6928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6929  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4975  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2551
   Biowin6 (MITI Non-Linear Model):   0.1309
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1086
 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):  0.611 Pa (0.00458 mm Hg)
  Log Koa (Koawin est  ): 5.681
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.91E-006 
       Octanol/air (Koa) model:  1.18E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000177 
       Mackay model           :  0.000393 
       Octanol/air (Koa) model:  9.42E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.5095 E-12 cm3/molecule-sec
      Half-Life =     1.257 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.083 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000285 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  384.8
      Log Koc:  2.585 

 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 = 0.189 (BCF = 1.543)
       log Kow used: 1.15 (estimated)

 Volatilization from Water:
    Henry LC:  7.2E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1138  hours   (47.4 days)
    Half-Life from Model Lake : 1.253E+004  hours   (522 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.53            30.2         1000       
   Water     46              900          1000       
   Soil      52.3            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 657 hr


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