ChemSpider 2D Image | Tert-Butanesulfinamide | C4H11NOS

Tert-Butanesulfinamide

  • Molecular FormulaC4H11NOS
  • Average mass121.201 Da
  • Monoisotopic mass121.056137 Da
  • ChemSpider ID2627606

More details:

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

(±)-tert-butylsulfinamide
146374-27-8 [RN]
2-Methyl-2-propanesulfinamide [ACD/IUPAC Name]
2-Méthyl-2-propanesulfinamide [French] [ACD/IUPAC Name]
2-Methyl-2-propansulfinamid [German] [ACD/IUPAC Name]
2-Methylpropan-2-sulfinamid
2-Methylpropane-2-sulfinamide
2-Propanesulfinamide, 2-methyl- [ACD/Index Name]
MFCD01863616 [MDL number]
Tert-Butanesulfinamide [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

42F4K704G0 [DBID]
UNII:42F4K704G0 [DBID]
560871_ALDRICH [DBID]
7FEC1T720F [DBID]
CCRIS 4693 [DBID]
I85YC2ZA8O [DBID]
UNII-I85YC2ZA8O [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 220.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.6±3.0 kJ/mol
Flash Point: 86.8±22.6 °C
Index of Refraction: 1.523
Molar Refractivity: 32.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.62
ACD/LogD (pH 5.5): -0.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.62
ACD/LogD (pH 7.4): -0.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.59
Polar Surface Area: 62 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 107.8±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) =  0.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  206.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.231  (Modified Grain method)
    Subcooled liquid VP: 0.241 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):  5.915e+004
       log Kow used: 0.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7168e+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 :   1.75E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.228E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.26  (KowWin est)
  Log Kaw used:  -7.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.405
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5059
   Biowin2 (Non-Linear Model)     :   0.3928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7192  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5194  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4204
   Biowin6 (MITI Non-Linear Model):   0.3738
 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):  32.1 Pa (0.241 mm Hg)
  Log Koa (Koawin est  ): 7.405
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.34E-008 
       Octanol/air (Koa) model:  6.24E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.37E-006 
       Mackay model           :  7.47E-006 
       Octanol/air (Koa) model:  0.000499 

 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): 5.42E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.44
      Log Koc:  1.289 

 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: 0.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.683E+005  hours   (1.535E+004 days)
    Half-Life from Model Lake : 4.018E+006  hours   (1.674E+005 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       0.0242          511          1000       
   Water     45.3            900          1000       
   Soil      54.6            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 986 hr

Click to predict properties on the Chemicalize site


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