ChemSpider 2D Image | MFCD02940433 | C6H12N2OS

MFCD02940433

  • Molecular FormulaC6H12N2OS
  • Average mass160.237 Da
  • Monoisotopic mass160.067032 Da
  • ChemSpider ID598177

More details:

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

4-Morpholinecarbothioamide, N-methyl- [ACD/Index Name]
MFCD02940433
N-Methyl-4-morpholincarbothioamid [German] [ACD/IUPAC Name]
N-Methyl-4-morpholinecarbothioamide [ACD/IUPAC Name]
N-Méthyl-4-morpholinecarbothioamide [French] [ACD/IUPAC Name]
N-methylmorpholine-4-carbothioamide
(methylamino)morpholin-4-ylmethane-1-thione
4-Morpholinecarboximidothioic acid, N-methyl-, (3aS-(3aα,4β,6aα))-
93368-81-1 [RN]
Afmimd
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00053923 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 238.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.5±3.0 kJ/mol
    Flash Point: 98.0±30.1 °C
    Index of Refraction: 1.553
    Molar Refractivity: 43.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.88
    ACD/LogD (pH 5.5): -0.26
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 17.19
    ACD/LogD (pH 7.4): -0.26
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 17.19
    Polar Surface Area: 57 Å2
    Polarizability: 17.3±0.5 10-24cm3
    Surface Tension: 49.6±3.0 dyne/cm
    Molar Volume: 136.5±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) =  -0.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  250.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0132  (Modified Grain method)
    Subcooled liquid VP: 0.0256 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):  1.012e+005
       log Kow used: -0.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  88219 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.750E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.55  (KowWin est)
  Log Kaw used:  -6.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.778
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5341
   Biowin2 (Non-Linear Model)     :   0.4988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7822  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8122  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4429
   Biowin6 (MITI Non-Linear Model):   0.4120
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5487
 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):  3.41 Pa (0.0256 mm Hg)
  Log Koa (Koawin est  ): 5.778
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.79E-007 
       Octanol/air (Koa) model:  1.47E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.17E-005 
       Mackay model           :  7.03E-005 
       Octanol/air (Koa) model:  1.18E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.0838 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.626 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.1E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.445E+004  hours   (2685 days)
    Half-Life from Model Lake : 7.032E+005  hours   (2.93E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.106           1.25         1000       
   Water     44.1            360          1000       
   Soil      55.7            720          1000       
   Sediment  0.0809          3.24e+003    0          
     Persistence Time: 413 hr

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