ChemSpider 2D Image | (tert-Butylsulfonyl)acetonitrile | C6H11NO2S

(tert-Butylsulfonyl)acetonitrile

  • Molecular FormulaC6H11NO2S
  • Average mass161.222 Da
  • Monoisotopic mass161.051056 Da
  • ChemSpider ID2058790

More details:

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

(tert-Butylsulfonyl)acetonitrile
[(2-Methyl-2-propanyl)sulfonyl]acetonitril [German] [ACD/IUPAC Name]
[(2-Methyl-2-propanyl)sulfonyl]acetonitrile [ACD/IUPAC Name]
[(2-Méthyl-2-propanyl)sulfonyl]acétonitrile [French] [ACD/IUPAC Name]
2-(2-methylpropane-2-sulfonyl)acetonitrile
81536-18-7 [RN]
Acetonitrile, 2-[(1,1-dimethylethyl)sulfonyl]- [ACD/Index Name]
[36635-64-0] [RN]
[81536-18-7] [RN]
2-(tert-butylsulfonyl)acetonitrile
More...

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

Maybridge1_004678 [DBID]
MFCD00051622 [DBID]
ZINC00096047 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      20/21/22-36/37/38 Alfa Aesar L07525
      26-36/37 Alfa Aesar L07525
      6.1 Alfa Aesar L07525
      DANGER: POISON, causes cyanosis; skin, eye, lung irritation Alfa Aesar L07525
      H302-H312-H332-H315-H319-H335 Alfa Aesar L07525
      HARMFUL Alfa Aesar L07525
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L07525
      Warning Alfa Aesar L07525

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 324.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.7±3.0 kJ/mol
Flash Point: 150.3±23.2 °C
Index of Refraction: 1.456
Molar Refractivity: 38.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.19
ACD/LogD (pH 5.5): 0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 34.00
ACD/LogD (pH 7.4): 0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 34.00
Polar Surface Area: 66 Å2
Polarizability: 15.3±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 142.0±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) =  -0.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  278.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00245  (Modified Grain method)
    Subcooled liquid VP: 0.00602 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):  1.516e+005
       log Kow used: -0.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4239e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.06E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.428E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.72  (KowWin est)
  Log Kaw used:  -6.606  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.886
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7939
   Biowin2 (Non-Linear Model)     :   0.9744
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5484  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3965  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4224
   Biowin6 (MITI Non-Linear Model):   0.2674
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2891
 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):  0.803 Pa (0.00602 mm Hg)
  Log Koa (Koawin est  ): 5.886
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.74E-006 
       Octanol/air (Koa) model:  1.89E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000135 
       Mackay model           :  0.000299 
       Octanol/air (Koa) model:  1.51E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.8860 E-12 cm3/molecule-sec
      Half-Life =     5.671 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    68.054 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000217 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.8
      Log Koc:  1.199 

 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: -0.72 (estimated)

 Volatilization from Water:
    Henry LC:  6.06E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.227E+005  hours   (5111 days)
    Half-Life from Model Lake : 1.338E+006  hours   (5.577E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0844          136          1000       
   Water     46.5            900          1000       
   Soil      53.3            1.8e+003     1000       
   Sediment  0.0894          8.1e+003     0          
     Persistence Time: 960 hr

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