ChemSpider 2D Image | Methyl 2-({[1-(4-fluorophenyl)-4-oxo-1,4-dihydro-3-pyridazinyl]carbonyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate | C21H18FN3O4S

Methyl 2-({[1-(4-fluorophenyl)-4-oxo-1,4-dihydro-3-pyridazinyl]carbonyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

  • Molecular FormulaC21H18FN3O4S
  • Average mass427.449 Da
  • Monoisotopic mass427.100189 Da
  • ChemSpider ID12260751

More details:

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

2-({[1-(4-Fluorophényl)-4-oxo-1,4-dihydro-3-pyridazinyl]carbonyl}amino)-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxylic acid, 2-[[[1-(4-fluorophenyl)-1,4-dihydro-4-oxo-3-pyridazinyl]carbonyl]amino]-4,5,6,7-tetrahydro-, methyl ester [ACD/Index Name]
Methyl 2-({[1-(4-fluorophenyl)-4-oxo-1,4-dihydro-3-pyridazinyl]carbonyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate [ACD/IUPAC Name]
Methyl-2-({[1-(4-fluorphenyl)-4-oxo-1,4-dihydro-3-pyridazinyl]carbonyl}amino)-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxylat [German] [ACD/IUPAC Name]
898619-51-7 [RN]
methyl 2-({[1-(4-fluorophenyl)-4-oxo-1,4-dihydropyridazin-3-yl]carbonyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
methyl 2-[[1-(4-fluorophenyl)-4-oxopyridazine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
methyl 2-[1-(4-fluorophenyl)-4-oxo-1,4-dihydropyridazine-3-amido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
methyl 2-{[1-(4-fluorophenyl)-4-oxohydropyridazin-3-yl]carbonylamino}-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.684
    Molar Refractivity: 110.6±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.08
    ACD/LogD (pH 5.5): 3.85
    ACD/BCF (pH 5.5): 495.83
    ACD/KOC (pH 5.5): 2956.04
    ACD/LogD (pH 7.4): 3.80
    ACD/BCF (pH 7.4): 438.02
    ACD/KOC (pH 7.4): 2611.44
    Polar Surface Area: 116 Å2
    Polarizability: 43.9±0.5 10-24cm3
    Surface Tension: 56.2±7.0 dyne/cm
    Molar Volume: 291.5±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-013  (Modified Grain method)
    Subcooled liquid VP: 5.13E-011 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):  0.2149
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1541 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.402E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -14.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.828
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2346
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7614  (months      )
   Biowin4 (Primary Survey Model) :   3.5196  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0197
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0438
 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):  6.84E-009 Pa (5.13E-011 mm Hg)
  Log Koa (Koawin est  ): 18.828
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  439 
       Octanol/air (Koa) model:  1.65E+006 
   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 =  99.0129 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.296 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  1.123E+004
      Log Koc:  4.050 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.891 (BCF = 778)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.292E+012  hours   (3.038E+011 days)
    Half-Life from Model Lake : 7.955E+013  hours   (3.315E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              64.10  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.52  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       2.22e-005       2.55         1000       
   Water     7.29            1.44e+003    1000       
   Soil      82.3            2.88e+003    1000       
   Sediment  10.4            1.3e+004     0          
     Persistence Time: 3.19e+003 hr

    Click to predict properties on the Chemicalize site


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