• Molecular FormulaC5H9NS
  • Average mass115.197 Da
  • Monoisotopic mass115.045570 Da
  • ChemSpider ID11057

More details:

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

2-Isothiocyanato-2-methylpropan [German] [ACD/IUPAC Name]
2-Isothiocyanato-2-methylpropane [ACD/IUPAC Name]
2-Isothiocyanato-2-méthylpropane [French] [ACD/IUPAC Name]
590-42-1 [RN]
Propane, 2-isothiocyanato-2-methyl- [ACD/Index Name]
tert.-Butyl Isothiocyanate
tert-butyl isothiocyanate
209-682-6 [EINECS]

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

MFCD00004816 [DBID]
ZINC02034614 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-42385]
    • Safety:

      10-23/24/25-34 Alfa Aesar L02668
      20/21/22 Novochemy [NC-42385]
      20/21/36/37/39 Novochemy [NC-42385]
      26-36/37/39-45 Alfa Aesar L02668
      6.1 Alfa Aesar L02668
      Danger Alfa Aesar L02668
      DANGER: POISON, FLAMMABLE, may cause cyanosis Alfa Aesar L02668
      GHS07; GHS09 Novochemy [NC-42385]
      H301-H311-H330-H314-H226 Alfa Aesar L02668
      H332; H403 Novochemy [NC-42385]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-42385]
      P210-P301+P310-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P361-P405-P501a Alfa Aesar L02668
      TOXIC Alfa Aesar L02668
      Toxic/Flammable/Store under Argon SynQuest 7168-1-03
      Warning Novochemy [NC-42385]
      Xn Novochemy [NC-42385]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 141.6±0.0 °C at 760 mmHg
Vapour Pressure: 7.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.3±3.0 kJ/mol
Flash Point: 38.3±0.0 °C
Index of Refraction: 1.471
Molar Refractivity: 35.9±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.17
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 46.62
ACD/KOC (pH 5.5): 544.49
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 46.62
ACD/KOC (pH 7.4): 544.49
Polar Surface Area: 44 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 25.2±7.0 dyne/cm
Molar Volume: 128.7±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  137.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -31.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.36  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  10.5 deg C
    BP  (exp database):  140 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  556.4
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1380.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.27E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.732E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -0.527  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.187
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5088
   Biowin2 (Non-Linear Model)     :   0.4133
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7325  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5281  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4383
   Biowin6 (MITI Non-Linear Model):   0.4152
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2631
 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):  780 Pa (5.85 mm Hg)
  Log Koa (Koawin est  ): 3.187
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.85E-009 
       Octanol/air (Koa) model:  3.78E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.39E-007 
       Mackay model           :  3.08E-007 
       Octanol/air (Koa) model:  3.02E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5018 E-12 cm3/molecule-sec
      Half-Life =    21.314 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.23E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.15
      Log Koc:  1.151 

 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 = 1.350 (BCF = 22.38)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  0.00727 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.182  hours
    Half-Life from Model Lake :      102.9  hours   (4.287 days)

 Removal In Wastewater Treatment:
    Total removal:              74.43  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     1.89  percent
    Total to Air:               72.49  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       35.8            511          1000       
   Water     39              900          1000       
   Soil      24.8            1.8e+003     1000       
   Sediment  0.433           8.1e+003     0          
     Persistence Time: 206 hr


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