ChemSpider 2D Image | MFCD01885879 | C14H20N4O4S3

MFCD01885879

  • Molecular FormulaC14H20N4O4S3
  • Average mass404.528 Da
  • Monoisotopic mass404.064667 Da
  • ChemSpider ID1554561

More details:

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

2,2'-(1,2,4-Thiadiazol-3,5-diyldisulfandiyl)bis[1-(4-morpholinyl)ethanon] [German] [ACD/IUPAC Name]
2,2'-(1,2,4-Thiadiazole-3,5-diyldisulfanediyl)bis[1-(4-morpholinyl)ethanone] [ACD/IUPAC Name]
2,2'-(1,2,4-Thiadiazole-3,5-diyldisulfanediyl)bis[1-(4-morpholinyl)éthanone] [French] [ACD/IUPAC Name]
309735-73-7 [RN]
4-{[(3-{[2-(4-MORPHOLINYL)-2-OXOETHYL]SULFANYL}-1,2,4-THIADIAZOL-5-YL)SULFANYL]ACETYL}MORPHOLINE
Ethanone, 2,2'-[1,2,4-thiadiazole-3,5-diylbis(thio)]bis[1-(4-morpholinyl)- [ACD/Index Name]
MFCD01885879
1-morpholin-4-yl-2-[[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-thiadiazol-3-yl]sulfanyl]ethanone
2,2'-((1,2,4-Thiadiazole-3,5-diyl)bis(sulfanediyl))bis(1-morpholinoethanone)
4-([(3-([2-(4-MORPHOLINYL)-2-OXOETHYL]SULFANYL)-1,2,4-THIADIAZOL-5-YL)SULFANYL]ACETYL)MORPHOLINE
More...

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

AG-205/14194022 [DBID]
BAS 01862156 [DBID]
EU-0082672 [DBID]
ZINC02575770 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 671.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 98.7±3.0 kJ/mol
    Flash Point: 360.1±34.3 °C
    Index of Refraction: 1.654
    Molar Refractivity: 99.5±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.62
    ACD/LogD (pH 5.5): 1.15
    ACD/BCF (pH 5.5): 4.38
    ACD/KOC (pH 5.5): 100.10
    ACD/LogD (pH 7.4): 1.15
    ACD/BCF (pH 7.4): 4.38
    ACD/KOC (pH 7.4): 100.10
    Polar Surface Area: 164 Å2
    Polarizability: 39.4±0.5 10-24cm3
    Surface Tension: 78.6±5.0 dyne/cm
    Molar Volume: 271.4±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) =  -1.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.66E-012  (Modified Grain method)
    Subcooled liquid VP: 6.09E-010 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):  1082
       log Kow used: -1.04 (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 :   6.00E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.309E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.04  (KowWin est)
  Log Kaw used:  -19.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.570
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2805
   Biowin2 (Non-Linear Model)     :   0.0146
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1795  (months      )
   Biowin4 (Primary Survey Model) :   3.6555  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0215
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7223
 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):  8.12E-008 Pa (6.09E-010 mm Hg)
  Log Koa (Koawin est  ): 18.570
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.9 
       Octanol/air (Koa) model:  9.12E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.2706 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.041 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  32.24
      Log Koc:  1.508 

 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: -1.04 (estimated)

 Volatilization from Water:
    Henry LC:  6E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.963E+018  hours   (8.178E+016 days)
    Half-Life from Model Lake : 2.141E+019  hours   (8.921E+017 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       1.66e-011       2.08         1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement