ChemSpider 2D Image | Ethyl 3-(2-ethoxy-2-oxoethyl)-9-(4-methoxyphenyl)-7-methyl-4-oxo-3,4-dihydropyrido[3',2':4,5]thieno[3,2-d][1,2,3]triazine-8-carboxylate | C23H22N4O6S

Ethyl 3-(2-ethoxy-2-oxoethyl)-9-(4-methoxyphenyl)-7-methyl-4-oxo-3,4-dihydropyrido[3',2':4,5]thieno[3,2-d][1,2,3]triazine-8-carboxylate

  • Molecular FormulaC23H22N4O6S
  • Average mass482.509 Da
  • Monoisotopic mass482.126007 Da
  • ChemSpider ID2872469

More details:

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

3-(2-Éthoxy-2-oxoéthyl)-9-(4-méthoxyphényl)-7-méthyl-4-oxo-3,4-dihydropyrido[3',2':4,5]thiéno[3,2-d][1,2,3]triazine-8-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3-(2-ethoxy-2-oxoethyl)-9-(4-methoxyphenyl)-7-methyl-4-oxo-3,4-dihydropyrido[3',2':4,5]thieno[3,2-d][1,2,3]triazine-8-carboxylate [ACD/IUPAC Name]
Ethyl-3-(2-ethoxy-2-oxoethyl)-9-(4-methoxyphenyl)-7-methyl-4-oxo-3,4-dihydropyrido[3',2':4,5]thieno[3,2-d][1,2,3]triazin-8-carboxylat [German] [ACD/IUPAC Name]
Pyrido[3',2':4,5]thieno[3,2-d]-1,2,3-triazine-3(4H)-acetic acid, 8-(ethoxycarbonyl)-9-(4-methoxyphenyl)-7-methyl-4-oxo-, ethyl ester [ACD/Index Name]
723745-50-4 [RN]
AC1MUBEM
AGN-PC-0KXS9H
ethyl 3-(2-ethoxy-2-oxoethyl)-9-(4-methoxyphenyl)-7-methyl-4-oxopyrido[1,2]thieno[3,4-b]triazine-8-carboxylate
MCULE-9861693953
MolPort-002-841-765
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-799/42007997 [DBID]
ZINC08386894 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 643.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.0±3.0 kJ/mol
    Flash Point: 343.1±34.3 °C
    Index of Refraction: 1.669
    Molar Refractivity: 125.3±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 4.77
    ACD/LogD (pH 5.5): 4.20
    ACD/BCF (pH 5.5): 908.85
    ACD/KOC (pH 5.5): 4559.44
    ACD/LogD (pH 7.4): 4.20
    ACD/BCF (pH 7.4): 911.59
    ACD/KOC (pH 7.4): 4573.20
    Polar Surface Area: 148 Å2
    Polarizability: 49.7±0.5 10-24cm3
    Surface Tension: 54.2±7.0 dyne/cm
    Molar Volume: 335.7±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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  647.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.86E-015  (Modified Grain method)
    Subcooled liquid VP: 4.05E-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):  0.2061
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.3059 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.805E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -17.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.541
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0528
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2803  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6181  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3832
   Biowin6 (MITI Non-Linear Model):   0.0450
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4436
 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):  5.4E-010 Pa (4.05E-012 mm Hg)
  Log Koa (Koawin est  ): 21.541
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.56E+003 
       Octanol/air (Koa) model:  8.53E+008 
   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 =  36.5117 E-12 cm3/molecule-sec
      Half-Life =     0.293 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.515 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    :  5299
      Log Koc:  3.724 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.119E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.111  days   
  Kb Half-Life at pH 7:     131.105  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.593 (BCF = 392.1)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.598E+015  hours   (3.999E+014 days)
    Half-Life from Model Lake : 1.047E+017  hours   (4.363E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  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       4.2e-007        7.03         1000       
   Water     10.5            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  4.75            8.1e+003     0          
     Persistence Time: 1.93e+003 hr

    Click to predict properties on the Chemicalize site


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