ChemSpider 2D Image | 2-[(2-Hydroxyethyl)sulfanyl]acetamide | C4H9NO2S

2-[(2-Hydroxyethyl)sulfanyl]acetamide

  • Molecular FormulaC4H9NO2S
  • Average mass135.185 Da
  • Monoisotopic mass135.035400 Da
  • ChemSpider ID3657543

More details:

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

2-[(2-Hydroxyethyl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
2-[(2-Hydroxyethyl)sulfanyl]acetamide [ACD/IUPAC Name]
2-[(2-Hydroxyéthyl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(2-hydroxyethyl)thio]- [ACD/Index Name]
[20101-84-2] [RN]
2-((2-Hydroxyethyl)thio)acetamide
2-(2-hydroxyethylsulfanyl)acetamide
2-(2-hydroxyethylthio)acetamide
2-[(2-hydroxyethyl)thio]acetamide
2-[(2-hydroxyethyl)thio]acetamide|acetamide, 2-[(2-hydroxyethyl)thio]-
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 368.4±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 71.2±6.0 kJ/mol
    Flash Point: 176.6±22.3 °C
    Index of Refraction: 1.543
    Molar Refractivity: 33.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.98
    ACD/LogD (pH 5.5): -0.85
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 8.24
    ACD/LogD (pH 7.4): -0.85
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 8.24
    Polar Surface Area: 89 Å2
    Polarizability: 13.4±0.5 10-24cm3
    Surface Tension: 56.4±3.0 dyne/cm
    Molar Volume: 106.8±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) =  -1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.78E-006  (Modified Grain method)
    Subcooled liquid VP: 2.87E-005 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: -1.40 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.79E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.502E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.40  (KowWin est)
  Log Kaw used:  -12.626  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.226
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0521
   Biowin2 (Non-Linear Model)     :   0.9926
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0062  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9876  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7460
   Biowin6 (MITI Non-Linear Model):   0.8583
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4789
 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):  0.00383 Pa (2.87E-005 mm Hg)
  Log Koa (Koawin est  ): 11.226
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000784 
       Octanol/air (Koa) model:  0.0413 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0275 
       Mackay model           :  0.059 
       Octanol/air (Koa) model:  0.768 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.2856 E-12 cm3/molecule-sec
      Half-Life =     0.480 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.759 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0433 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.984
      Log Koc:  0.298 

 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: -1.40 (estimated)

 Volatilization from Water:
    Henry LC:  5.79E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.176E+011  hours   (4.899E+009 days)
    Half-Life from Model Lake : 1.283E+012  hours   (5.344E+010 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       1.41e-007       11.5         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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