ChemSpider 2D Image | N-[(2-{[(5-Methyl-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}hydrazino)carbothioyl]-2-oxo-2H-chromene-3-carboxamide | C22H18N6O4S2

N-[(2-{[(5-Methyl-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}hydrazino)carbothioyl]-2-oxo-2H-chromene-3-carboxamide

  • Molecular FormulaC22H18N6O4S2
  • Average mass494.546 Da
  • Monoisotopic mass494.083099 Da
  • ChemSpider ID2731405

More details:

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

Acetic acid, 2-[(5-methyl-4-phenyl-4H-1,2,4-triazol-3-yl)thio]-, 2-[[[(2-oxo-2H-1-benzopyran-3-yl)carbonyl]amino]thioxomethyl]hydrazide [ACD/Index Name]
N-[(2-{[(5-Methyl-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}hydrazino)carbonothioyl]-2-oxo-2H-chromen-3-carboxamid [German] [ACD/IUPAC Name]
N-[(2-{[(5-Methyl-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}hydrazino)carbonothioyl]-2-oxo-2H-chromene-3-carboxamide [ACD/IUPAC Name]
N-[(2-{[(5-Methyl-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}hydrazino)carbothioyl]-2-oxo-2H-chromene-3-carboxamide
N-[(2-{2-[(5-Méthyl-4-phényl-4H-1,2,4-triazol-3-yl)sulfanyl]acétyl}hydrazino)carbonothioyl]-2-oxo-2H-chromène-3-carboxamide [French] [ACD/IUPAC Name]
2-(5-methyl-4-phenyl(1,2,4-triazol-3-ylthio))-N-({[(2-oxochromen-3-yl)carbonylamino]thioxomethyl}amino)acetamide
N-[(2-{[(5-methyl-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}hydrazinyl)carbonothioyl]-2-oxo-2H-chromene-3-carboxamide
N-[[[2-[(5-METHYL-4-PHENYL-1,2,4-TRIAZOL-3-YL)SULFANYL]ACETYL]AMINO]CARBAMOTHIOYL]-2-OXOCHROMENE-3-CARBOXAMIDE

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

ZINC03669158 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.739
Molar Refractivity: 131.9±0.5 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 3.47
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 21.51
ACD/KOC (pH 5.5): 305.73
ACD/LogD (pH 7.4): 1.23
ACD/BCF (pH 7.4): 3.14
ACD/KOC (pH 7.4): 44.70
Polar Surface Area: 185 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 63.7±7.0 dyne/cm
Molar Volume: 327.3±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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  818.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-020  (Modified Grain method)
    Subcooled liquid VP: 9.98E-017 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):  42.08
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  111.72 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Hydrazines
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.015E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -22.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.670
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0792
   Biowin2 (Non-Linear Model)     :   0.9941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1394  (months      )
   Biowin4 (Primary Survey Model) :   3.5050  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4907
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6199
 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):  1.33E-014 Pa (9.98E-017 mm Hg)
  Log Koa (Koawin est  ): 23.670
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E+008 
       Octanol/air (Koa) model:  1.15E+011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.6231 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.342 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.099E+005
      Log Koc:  5.322 

 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 = 0.441 (BCF = 2.763)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.241E+020  hours   (3.434E+019 days)
    Half-Life from Model Lake :  8.99E+021  hours   (3.746E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       4.12e-007       2.23         1000       
   Water     35              1.44e+003    1000       
   Soil      64.9            2.88e+003    1000       
   Sediment  0.089           1.3e+004     0          
     Persistence Time: 1.48e+003 hr

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