ChemSpider 2D Image | 2-(Ethylsulfonyl)-N-methylethanamine | C5H13NO2S

2-(Ethylsulfonyl)-N-methylethanamine

  • Molecular FormulaC5H13NO2S
  • Average mass151.227 Da
  • Monoisotopic mass151.066696 Da
  • ChemSpider ID14529554

More details:

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

2-(Ethylsulfonyl)-N-methylethanamin [German] [ACD/IUPAC Name]
2-(Ethylsulfonyl)-N-methylethanamine [ACD/IUPAC Name]
2-(Éthylsulfonyl)-N-méthyléthanamine [French] [ACD/IUPAC Name]
Ethanamine, 2-(ethylsulfonyl)-N-methyl- [ACD/Index Name]
[2-(ethanesulfonyl)ethyl](methyl)amine
[2-(ethylsulfonyl)ethyl]methylamine
128696-32-2 [RN]
2-ethylsulfonyl-N-methylethanamine
MFCD03167605 [MDL number]
N-[2-(ethylsulfonyl)ethyl]-N-methylamine

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 293.1±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.3±3.0 kJ/mol
    Flash Point: 131.1±22.6 °C
    Index of Refraction: 1.447
    Molar Refractivity: 37.7±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.77
    ACD/LogD (pH 5.5): -3.22
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.56
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.15
    Polar Surface Area: 55 Å2
    Polarizability: 14.9±0.5 10-24cm3
    Surface Tension: 34.8±3.0 dyne/cm
    Molar Volume: 140.9±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) =  -1.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  242.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  43.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0265  (Modified Grain method)
    Subcooled liquid VP: 0.0393 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):  1e+006
       log Kow used: -1.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.48E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.273E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.13  (KowWin est)
  Log Kaw used:  -6.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.864
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8294
   Biowin2 (Non-Linear Model)     :   0.8777
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8894  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6728  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4446
   Biowin6 (MITI Non-Linear Model):   0.3106
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9322
 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):  5.24 Pa (0.0393 mm Hg)
  Log Koa (Koawin est  ): 5.864
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.73E-007 
       Octanol/air (Koa) model:  1.79E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.07E-005 
       Mackay model           :  4.58E-005 
       Octanol/air (Koa) model:  1.44E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.3621 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.405 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.32E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  37.33
      Log Koc:  1.572 

 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: -1.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.48E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.903E+005  hours   (1.21E+004 days)
    Half-Life from Model Lake : 3.167E+006  hours   (1.32E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.0506          2.81         1000       
   Water     40.1            360          1000       
   Soil      59.8            720          1000       
   Sediment  0.0734          3.24e+003    0          
     Persistence Time: 532 hr

    Click to predict properties on the Chemicalize site


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