ChemSpider 2D Image | MFCD02654712 | C14H14N4O2S2

MFCD02654712

  • Molecular FormulaC14H14N4O2S2
  • Average mass334.417 Da
  • Monoisotopic mass334.055817 Da
  • ChemSpider ID587353

More details:

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

1-(4-Morpholinyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-3-ylsulfanyl)ethanon [German] [ACD/IUPAC Name]
1-(4-Morpholinyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-3-ylsulfanyl)ethanone [ACD/IUPAC Name]
1-(4-Morpholinyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-3-ylsulfanyl)éthanone [French] [ACD/IUPAC Name]
1-(morpholin-4-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-3-ylsulfanyl)ethanone
3-((2-(4-MORPHOLINYL)-2-OXOETHYL)THIO)(1,2,4)TRIAZOLO(3,4-B)(1,3)BENZOTHIAZOLE
3-{[2-(4-morpholinyl)-2-oxoethyl]thio}[1,2,4]triazolo[3,4-b][1,3]benzothiazole
Ethanone, 1-(4-morpholinyl)-2-(1,2,4-triazolo[3,4-b]benzothiazol-3-ylthio)- [ACD/Index Name]
MFCD02654712
1-(morpholin-4-yl)-2-{7-thia-2,4,5-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-ylsulfanyl}ethan-1-one
1-morpholin-4-yl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0080260 [DBID]
IFLab1_005119 [DBID]
ZINC00037008 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.799
Molar Refractivity: 88.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.71
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 21.08
ACD/KOC (pH 5.5): 308.53
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 21.08
ACD/KOC (pH 7.4): 308.53
Polar Surface Area: 113 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 73.0±7.0 dyne/cm
Molar Volume: 207.8±7.0 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) =  0.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.89E-010  (Modified Grain method)
    Subcooled liquid VP: 3.62E-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):  87.91
       log Kow used: 0.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18904 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.947E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.97  (KowWin est)
  Log Kaw used:  -18.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.026
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4511
   Biowin2 (Non-Linear Model)     :   0.0774
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3973  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5610  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0066
   Biowin6 (MITI Non-Linear Model):   0.0111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8248
 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):  4.83E-006 Pa (3.62E-008 mm Hg)
  Log Koa (Koawin est  ): 19.026
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.622 
       Octanol/air (Koa) model:  2.61E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.957 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.3658 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.824 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.138E+004
      Log Koc:  4.056 

 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: 0.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.98E+016  hours   (2.075E+015 days)
    Half-Life from Model Lake : 5.433E+017  hours   (2.264E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  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       9.76e-012       3.65         1000       
   Water     41              900          1000       
   Soil      58.9            1.8e+003     1000       
   Sediment  0.0859          8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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