ChemSpider 2D Image | Ethyl 5-[(3-cyclohexylpropanoyl)amino]-3-(4-fluorophenyl)-4-oxo-3,4-dihydrothieno[3,4-d]pyridazine-1-carboxylate | C24H26FN3O4S

Ethyl 5-[(3-cyclohexylpropanoyl)amino]-3-(4-fluorophenyl)-4-oxo-3,4-dihydrothieno[3,4-d]pyridazine-1-carboxylate

  • Molecular FormulaC24H26FN3O4S
  • Average mass471.544 Da
  • Monoisotopic mass471.162811 Da
  • ChemSpider ID3798579

More details:

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

5-[(3-Cyclohexylpropanoyl)amino]-3-(4-fluorophényl)-4-oxo-3,4-dihydrothiéno[3,4-d]pyridazine-1-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-[(3-cyclohexylpropanoyl)amino]-3-(4-fluorophenyl)-4-oxo-3,4-dihydrothieno[3,4-d]pyridazine-1-carboxylate [ACD/IUPAC Name]
Ethyl-5-[(3-cyclohexylpropanoyl)amino]-3-(4-fluorphenyl)-4-oxo-3,4-dihydrothieno[3,4-d]pyridazin-1-carboxylat [German] [ACD/IUPAC Name]
Thieno[3,4-d]pyridazine-1-carboxylic acid, 5-[(3-cyclohexyl-1-oxopropyl)amino]-3-(4-fluorophenyl)-3,4-dihydro-4-oxo-, ethyl ester [ACD/Index Name]
851948-95-3 [RN]
ethyl 5-(3-cyclohexylpropanamido)-3-(4-fluorophenyl)-4-oxo-3,4-dihydrothieno[3,4-d]pyridazine-1-carboxylate
ethyl 5-(3-cyclohexylpropanamido)-3-(4-fluorophenyl)-4-oxo-3H,4H-thieno[3,4-d]pyridazine-1-carboxylate
ethyl 5-(3-cyclohexylpropanoylamino)-3-(4-fluorophenyl)-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: 1.654
    Molar Refractivity: 124.5±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.88
    ACD/LogD (pH 5.5): 4.68
    ACD/BCF (pH 5.5): 2108.15
    ACD/KOC (pH 5.5): 8333.85
    ACD/LogD (pH 7.4): 4.68
    ACD/BCF (pH 7.4): 2108.15
    ACD/KOC (pH 7.4): 8333.83
    Polar Surface Area: 116 Å2
    Polarizability: 49.3±0.5 10-24cm3
    Surface Tension: 52.4±7.0 dyne/cm
    Molar Volume: 339.6±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) =  6.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  661.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-015  (Modified Grain method)
    Subcooled liquid VP: 1.81E-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):  0.003455
       log Kow used: 6.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0034512 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.60E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.933E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.44  (KowWin est)
  Log Kaw used:  -9.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.413
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0974
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8362  (months      )
   Biowin4 (Primary Survey Model) :   3.6153  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0978
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5993
 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):  2.41E-010 Pa (1.81E-012 mm Hg)
  Log Koa (Koawin est  ): 16.413
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E+004 
       Octanol/air (Koa) model:  6.35E+003 
   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 =  31.8823 E-12 cm3/molecule-sec
      Half-Life =     0.335 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.026 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    :  1.046E+005
      Log Koc:  5.020 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.257 (BCF = 1.809e+004)
       log Kow used: 6.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.89E+008  hours   (2.037E+007 days)
    Half-Life from Model Lake : 5.334E+009  hours   (2.223E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.35  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.57  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       0.0567          8.05         1000       
   Water     1.93            1.44e+003    1000       
   Soil      36.4            2.88e+003    1000       
   Sediment  61.6            1.3e+004     0          
     Persistence Time: 4.63e+003 hr

    Click to predict properties on the Chemicalize site


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