ChemSpider 2D Image | 4-[(E)-(6-Benzyl-3,7-dioxo-7H-[1,3]thiazolo[3,2-b][1,2,4]triazin-2(3H)-ylidene)methyl]-2-ethoxyphenyl acetate | C23H19N3O5S

4-[(E)-(6-Benzyl-3,7-dioxo-7H-[1,3]thiazolo[3,2-b][1,2,4]triazin-2(3H)-ylidene)methyl]-2-ethoxyphenyl acetate

  • Molecular FormulaC23H19N3O5S
  • Average mass449.479 Da
  • Monoisotopic mass449.104553 Da
  • ChemSpider ID898956
  • Double-bond stereo - Double-bond stereo


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

4-[(E)-(6-Benzyl-3,7-dioxo-7H-[1,3]thiazolo[3,2-b][1,2,4]triazin-2(3H)-yliden)methyl]-2-ethoxyphenyl-acetat [German] [ACD/IUPAC Name]
4-[(E)-(6-Benzyl-3,7-dioxo-7H-[1,3]thiazolo[3,2-b][1,2,4]triazin-2(3H)-ylidene)methyl]-2-ethoxyphenyl acetate [ACD/IUPAC Name]
7H-Thiazolo[3,2-b][1,2,4]triazine-3,7(2H)-dione, 2-[[4-(acetyloxy)-3-ethoxyphenyl]methylene]-6-(phenylmethyl)-, (2E)- [ACD/Index Name]
Acétate de 4-[(E)-(6-benzyl-3,7-dioxo-7H-[1,3]thiazolo[3,2-b][1,2,4]triazin-2(3H)-ylidène)méthyl]-2-éthoxyphényle [French] [ACD/IUPAC Name]
[4-[(E)-(6-benzyl-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)methyl]-2-ethoxyphenyl] acetate
4-[(6-Benzyl-3,7-dioxo-7H-[1,3]thiazolo[3,2-b][1,2,4]triazin-2(3H)-ylidene)methyl]-2-ethoxyphenyl acetate [ACD/IUPAC Name]
4-{[(2E)-6-benzyl-3,7-dioxo-2H,3H,7H-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene]methyl}-2-ethoxyphenyl acetate
4-{[3,7-dioxo-6-benzyl(1,3-thiazolidino[3,2-b]1,2,4-triazin-2-ylidene)]methyl}-2-ethoxyphenyl acetate
487019-56-7 [RN]
c23h19n3o5s
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/41115051 [DBID]
ZINC00724096 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 591.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.3±3.0 kJ/mol
Flash Point: 311.6±32.9 °C
Index of Refraction: 1.665
Molar Refractivity: 121.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.71
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 105.04
ACD/KOC (pH 5.5): 973.87
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 105.04
ACD/KOC (pH 7.4): 973.87
Polar Surface Area: 123 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 54.5±7.0 dyne/cm
Molar Volume: 326.3±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  647.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.12E-015  (Modified Grain method)
    Subcooled liquid VP: 4.19E-012 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):  0.6582
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1988 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.499E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -13.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.040
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0224
   Biowin2 (Non-Linear Model)     :   0.9952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2351  (months      )
   Biowin4 (Primary Survey Model) :   3.4417  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0196
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3122
 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):  5.59E-010 Pa (4.19E-012 mm Hg)
  Log Koa (Koawin est  ): 17.040
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.37E+003 
       Octanol/air (Koa) model:  2.69E+004 
   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 =  67.6680 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.897 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    :  8.822E+005
      Log Koc:  5.946 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.383E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.799  days   
  Kb Half-Life at pH 7:      57.994  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.328 (BCF = 212.7)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.533E+011  hours   (2.722E+010 days)
    Half-Life from Model Lake : 7.127E+012  hours   (2.97E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       0.00361         2.94         1000       
   Water     8.8             1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  2.22            1.3e+004     0          
     Persistence Time: 2.82e+003 hr




                    

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