ChemSpider 2D Image | N-methylthioacetamide | C3H7NS

N-methylthioacetamide

  • Molecular FormulaC3H7NS
  • Average mass89.159 Da
  • Monoisotopic mass89.029922 Da
  • ChemSpider ID2297451

More details:

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

5310-10-1 [RN]
Ethanethioamide, N-methyl- [ACD/Index Name]
methanethioamide, dimethyl-
N-Methylethanethioamide [ACD/IUPAC Name]
N-Méthyléthanethioamide [French] [ACD/IUPAC Name]
N-Methylethanthioamid [German] [ACD/IUPAC Name]
N-methylthioacetamide
"ACETAMIDE, N-METHYLTHIO-"
1- ethanethione
3-04-00-00124 [Beilstein]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1736661 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 91.9±23.0 °C at 760 mmHg
    Vapour Pressure: 52.8±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 33.2±3.0 kJ/mol
    Flash Point: 9.4±22.6 °C
    Index of Refraction: 1.496
    Molar Refractivity: 26.8±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.52
    ACD/LogD (pH 5.5): 0.47
    ACD/BCF (pH 5.5): 1.34
    ACD/KOC (pH 5.5): 42.93
    ACD/LogD (pH 7.4): 0.47
    ACD/BCF (pH 7.4): 1.34
    ACD/KOC (pH 7.4): 42.94
    Polar Surface Area: 44 Å2
    Polarizability: 10.6±0.5 10-24cm3
    Surface Tension: 36.6±3.0 dyne/cm
    Molar Volume: 91.9±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) =  -0.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  125.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -29.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  12.1  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.551e+005
       log Kow used: -0.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3537e+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 :   1.41E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.565E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.36  (KowWin est)
  Log Kaw used:  -3.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.879
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9153
   Biowin2 (Non-Linear Model)     :   0.9883
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9479  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9245  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5744
   Biowin6 (MITI Non-Linear Model):   0.7061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1091
 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):  1.49E+003 Pa (11.2 mm Hg)
  Log Koa (Koawin est  ): 2.879
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E-009 
       Octanol/air (Koa) model:  1.86E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.26E-008 
       Mackay model           :  1.61E-007 
       Octanol/air (Koa) model:  1.49E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.4321 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.992 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.17E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.038
      Log Koc:  0.606 

 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: -0.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      40.17  hours   (1.674 days)
    Half-Life from Model Lake :      517.4  hours   (21.56 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.74  percent
    Total to Air:                0.78  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.714           3.98         1000       
   Water     48.8            360          1000       
   Soil      50.4            720          1000       
   Sediment  0.0896          3.24e+003    0          
     Persistence Time: 310 hr

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