ChemSpider 2D Image | N-[2-(2,4-Dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(5-oxo-4-phenyl-4,5-dihydro[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide | C22H18N6O4S2

N-[2-(2,4-Dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(5-oxo-4-phenyl-4,5-dihydro[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide

  • Molecular FormulaC22H18N6O4S2
  • Average mass494.546 Da
  • Monoisotopic mass494.083099 Da
  • ChemSpider ID4029748

More details:

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

Acetamide, 2-[(4,5-dihydro-5-oxo-4-phenyl[1,2,4]triazolo[4,3-a]quinazolin-1-yl)thio]-N-[2-(2,4-dioxo-3-thiazolidinyl)ethyl]- [ACD/Index Name]
N-[2-(2,4-Dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(5-oxo-4-phenyl-4,5-dihydro[1,2,4]triazolo[4,3-a]chinazolin-1-yl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
N-[2-(2,4-Dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(5-oxo-4-phenyl-4,5-dihydro[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide [ACD/IUPAC Name]
N-[2-(2,4-Dioxo-1,3-thiazolidin-3-yl)éthyl]-2-[(5-oxo-4-phényl-4,5-dihydro[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acétamide [French] [ACD/IUPAC Name]

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: 1.795
Molar Refractivity: 131.3±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 2.29
ACD/LogD (pH 5.5): 1.73
ACD/BCF (pH 5.5): 12.04
ACD/KOC (pH 5.5): 206.61
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 12.04
ACD/KOC (pH 7.4): 206.62
Polar Surface Area: 168 Å2
Polarizability: 52.0±0.5 10-24cm3
Surface Tension: 76.8±7.0 dyne/cm
Molar Volume: 308.4±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  846.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.42E-021  (Modified Grain method)
    Subcooled liquid VP: 1.75E-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):  0.393
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.782 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.663E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -24.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.772
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0605
   Biowin2 (Non-Linear Model)     :   0.9596
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0199  (months      )
   Biowin4 (Primary Survey Model) :   3.5500  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2639
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9824
 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):  2.33E-015 Pa (1.75E-017 mm Hg)
  Log Koa (Koawin est  ): 26.772
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E+009 
       Octanol/air (Koa) model:  1.45E+014 
   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 =  49.7267 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.581 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.517E+004
      Log Koc:  4.546 

 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 = 1.271 (BCF = 18.64)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.68E+022  hours   (3.617E+021 days)
    Half-Life from Model Lake : 9.469E+023  hours   (3.946E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       1.37e-008       5.16         1000       
   Water     14              1.44e+003    1000       
   Soil      85.9            2.88e+003    1000       
   Sediment  0.135           1.3e+004     0          
     Persistence Time: 2.42e+003 hr

Click to predict properties on the Chemicalize site


Advertisement