ChemSpider 2D Image | N-Methyl-2-(methylsulfanyl)ethanamine | C4H11NS

N-Methyl-2-(methylsulfanyl)ethanamine

  • Molecular FormulaC4H11NS
  • Average mass105.202 Da
  • Monoisotopic mass105.061218 Da
  • ChemSpider ID10649799

More details:

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

Ethanamine, N-methyl-2-(methylthio)- [ACD/Index Name]
N-Methyl-2-(methylsulfanyl)ethanamin [German] [ACD/IUPAC Name]
N-Methyl-2-(methylsulfanyl)ethanamine [ACD/IUPAC Name]
N-Méthyl-2-(méthylsulfanyl)éthanamine [French] [ACD/IUPAC Name]
21485-78-9 [RN]
ethanamine, N-methyl-2-(methylthio)
methyl-(2-methylsulfanyl-ethyl)-amine
methyl[2-(methylsulfanyl)ethyl]amine
methyl[2-(methylthio)ethyl]amine
MFCD03005217 [MDL number]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.9±0.1 g/cm3
    Boiling Point: 154.2±23.0 °C at 760 mmHg
    Vapour Pressure: 3.2±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 39.1±3.0 kJ/mol
    Flash Point: 47.1±22.6 °C
    Index of Refraction: 1.461
    Molar Refractivity: 32.2±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.43
    ACD/LogD (pH 5.5): -2.23
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.45
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 37 Å2
    Polarizability: 12.8±0.5 10-24cm3
    Surface Tension: 28.0±3.0 dyne/cm
    Molar Volume: 117.3±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) =  0.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  136.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -42.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.37  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.179e+005
       log Kow used: 0.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9002e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-007  atm-m3/mole
   Group Method:   1.02E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.970E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.41  (KowWin est)
  Log Kaw used:  -5.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.426
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8513
   Biowin2 (Non-Linear Model)     :   0.9324
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9911  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7392  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5321
   Biowin6 (MITI Non-Linear Model):   0.5255
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9062
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  905 Pa (6.79 mm Hg)
  Log Koa (Koawin est  ): 5.426
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.31E-009 
       Octanol/air (Koa) model:  6.55E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.2E-007 
       Mackay model           :  2.65E-007 
       Octanol/air (Koa) model:  5.24E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.6704 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.481 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.92E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  84.08
      Log Koc:  1.925 

 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: 0.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       5888  hours   (245.4 days)
    Half-Life from Model Lake : 6.432E+004  hours   (2680 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.358           2.96         1000       
   Water     45.6            360          1000       
   Soil      54              720          1000       
   Sediment  0.0854          3.24e+003    0          
     Persistence Time: 367 hr

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