ChemSpider 2D Image | 2-(tert-Butylthio)ethanamine | C6H15NS

2-(tert-Butylthio)ethanamine

  • Molecular FormulaC6H15NS
  • Average mass133.255 Da
  • Monoisotopic mass133.092514 Da
  • ChemSpider ID2054915

More details:

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

2-(tert-butylsulfanyl)ethan-1-amine
2-(tert-butylsulfanyl)ethanamine
2-(tert-Butylthio)ethanamine
2-[(2-Methyl-2-propanyl)sulfanyl]ethanamin [German] [ACD/IUPAC Name]
2-[(2-Methyl-2-propanyl)sulfanyl]ethanamine [ACD/IUPAC Name]
2-[(2-Méthyl-2-propanyl)sulfanyl]éthanamine [French] [ACD/IUPAC Name]
22572-38-9 [RN]
Ethanamine, 2-[(1,1-dimethylethyl)thio]- [ACD/Index Name]
[2-(tert-butylthio)ethyl]amine
[2-(tert-butylthio)ethyl]amine|2-(tert-butylthio)ethanamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00235190 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 185.5±23.0 °C at 760 mmHg
    Vapour Pressure: 0.7±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 42.2±3.0 kJ/mol
    Flash Point: 66.0±22.6 °C
    Index of Refraction: 1.481
    Molar Refractivity: 41.3±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.43
    ACD/LogD (pH 5.5): -1.70
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.43
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.31
    Polar Surface Area: 51 Å2
    Polarizability: 16.4±0.5 10-24cm3
    Surface Tension: 32.1±3.0 dyne/cm
    Molar Volume: 145.3±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) =  1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  175.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -3.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.034e+004
       log Kow used: 1.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42173 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.966E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.30  (KowWin est)
  Log Kaw used:  -4.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.289
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6540
   Biowin2 (Non-Linear Model)     :   0.6232
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7170  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5453  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5167
   Biowin6 (MITI Non-Linear Model):   0.4281
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4924
 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):  144 Pa (1.08 mm Hg)
  Log Koa (Koawin est  ): 6.289
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E-008 
       Octanol/air (Koa) model:  4.78E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.52E-007 
       Mackay model           :  1.67E-006 
       Octanol/air (Koa) model:  3.82E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.8467 E-12 cm3/molecule-sec
      Half-Life =     0.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.996 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.21E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  246.9
      Log Koc:  2.393 

 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 = 0.302 (BCF = 2.005)
       log Kow used: 1.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2694  hours   (112.2 days)
    Half-Life from Model Lake : 2.948E+004  hours   (1228 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.402           5.99         1000       
   Water     44.2            900          1000       
   Soil      55.2            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 666 hr

    Click to predict properties on the Chemicalize site


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