ChemSpider 2D Image | Ethyl 5-[(4-ethoxy-4-oxobutanoyl)amino]-3-(4-methoxyphenyl)-4-oxo-3,4-dihydrothieno[3,4-d]pyridazine-1-carboxylate | C22H23N3O7S

Ethyl 5-[(4-ethoxy-4-oxobutanoyl)amino]-3-(4-methoxyphenyl)-4-oxo-3,4-dihydrothieno[3,4-d]pyridazine-1-carboxylate

  • Molecular FormulaC22H23N3O7S
  • Average mass473.499 Da
  • Monoisotopic mass473.125671 Da
  • ChemSpider ID3761575

More details:

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

5-[(4-Éthoxy-4-oxobutanoyl)amino]-3-(4-méthoxyphényl)-4-oxo-3,4-dihydrothiéno[3,4-d]pyridazine-1-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-[(4-ethoxy-4-oxobutanoyl)amino]-3-(4-methoxyphenyl)-4-oxo-3,4-dihydrothieno[3,4-d]pyridazine-1-carboxylate [ACD/IUPAC Name]
Ethyl-5-[(4-ethoxy-4-oxobutanoyl)amino]-3-(4-methoxyphenyl)-4-oxo-3,4-dihydrothieno[3,4-d]pyridazin-1-carboxylat [German] [ACD/IUPAC Name]
Thieno[3,4-d]pyridazine-1-carboxylic acid, 5-[(4-ethoxy-1,4-dioxobutyl)amino]-3,4-dihydro-3-(4-methoxyphenyl)-4-oxo-, ethyl ester [ACD/Index Name]
851951-68-3 [RN]
ethyl 5-(4-ethoxy-4-oxobutanamido)-3-(4-methoxyphenyl)-4-oxo-3,4-dihydrothieno[3,4-d]pyridazine-1-carboxylate
ethyl 5-(4-ethoxy-4-oxobutanamido)-3-(4-methoxyphenyl)-4-oxo-3H,4H-thieno[3,4-d]pyridazine-1-carboxylate
ethyl 5-[(4-ethoxy-4-oxobutanoyl)amino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.628
    Molar Refractivity: 121.2±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 2.42
    ACD/LogD (pH 5.5): 2.83
    ACD/BCF (pH 5.5): 83.56
    ACD/KOC (pH 5.5): 826.73
    ACD/LogD (pH 7.4): 2.83
    ACD/BCF (pH 7.4): 83.56
    ACD/KOC (pH 7.4): 826.72
    Polar Surface Area: 152 Å2
    Polarizability: 48.0±0.5 10-24cm3
    Surface Tension: 52.7±7.0 dyne/cm
    Molar Volume: 341.6±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  656.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-015  (Modified Grain method)
    Subcooled liquid VP: 2.34E-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):  0.9091
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1492 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.056E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -14.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.740
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2125
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3209  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9051  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5528
   Biowin6 (MITI Non-Linear Model):   0.1590
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1780
 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):  3.12E-010 Pa (2.34E-012 mm Hg)
  Log Koa (Koawin est  ): 17.740
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.62E+003 
       Octanol/air (Koa) model:  1.35E+005 
   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 =  27.4052 E-12 cm3/molecule-sec
      Half-Life =     0.390 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.683 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    :  1052
      Log Koc:  3.022 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.240E-002  L/mol-sec
  Kb Half-Life at pH 8:      97.348  days   
  Kb Half-Life at pH 7:       2.665  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.064 (BCF = 115.9)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.364E+012  hours   (3.068E+011 days)
    Half-Life from Model Lake : 8.034E+013  hours   (3.347E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       0.001           9.37         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.03            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


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