ChemSpider 2D Image | N-{4-[5-(Methylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl}-4-morpholinecarbothioamide | C14H16N4O2S2

N-{4-[5-(Methylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl}-4-morpholinecarbothioamide

  • Molecular FormulaC14H16N4O2S2
  • Average mass336.432 Da
  • Monoisotopic mass336.071472 Da
  • ChemSpider ID2667536

More details:

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

4-Morpholinecarbothioamide, N-[4-[5-(methylthio)-1,3,4-oxadiazol-2-yl]phenyl]- [ACD/Index Name]
N-{4-[5-(Methylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl}-4-morpholincarbothioamid [German] [ACD/IUPAC Name]
N-{4-[5-(Methylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl}-4-morpholinecarbothioamide [ACD/IUPAC Name]
N-{4-[5-(Méthylsulfanyl)-1,3,4-oxadiazol-2-yl]phényl}-4-morpholinecarbothioamide [French] [ACD/IUPAC Name]
N-{4-[5-(methylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl}morpholine-4-carbothioamide
312756-03-9 [RN]
Morpholine-4-carbothioic acid [4-(5-methylsulfanyl-[1,3,4]oxadiazol-2-yl)-phenyl]-amide
N-[4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl]morpholine-4-carbothioamide
N-{4-[5-(methylthio)-1,3,4-oxadiazol-2-yl]phenyl}-4-morpholinecarbothioamide

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

ZINC04645013 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 506.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.7±3.0 kJ/mol
    Flash Point: 260.3±32.9 °C
    Index of Refraction: 1.684
    Molar Refractivity: 89.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.70
    ACD/LogD (pH 5.5): 1.59
    ACD/BCF (pH 5.5): 9.54
    ACD/KOC (pH 5.5): 174.95
    ACD/LogD (pH 7.4): 1.59
    ACD/BCF (pH 7.4): 9.54
    ACD/KOC (pH 7.4): 174.95
    Polar Surface Area: 121 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 79.3±5.0 dyne/cm
    Molar Volume: 236.3±5.0 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) =  1.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33E-010  (Modified Grain method)
    Subcooled liquid VP: 2.38E-008 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):  1.062e+004
       log Kow used: 1.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  79.332 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.42E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.712E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.00  (KowWin est)
  Log Kaw used:  -12.854  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.854
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4502
   Biowin2 (Non-Linear Model)     :   0.0754
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3928  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5580  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0484
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9304
 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):  3.17E-006 Pa (2.38E-008 mm Hg)
  Log Koa (Koawin est  ): 13.854
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.945 
       Octanol/air (Koa) model:  17.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 176.3546 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.728 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  97.48
      Log Koc:  1.989 

 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 = 0.071 (BCF = 1.179)
       log Kow used: 1.00 (estimated)

 Volatilization from Water:
    Henry LC:  3.42E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.14E+011  hours   (1.308E+010 days)
    Half-Life from Model Lake : 3.425E+012  hours   (1.427E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       2.36e-006       1.46         1000       
   Water     40.6            900          1000       
   Soil      59.3            1.8e+003     1000       
   Sediment  0.0858          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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