ChemSpider 2D Image | 1-(4-Methylphenyl)-4-oxo-N-{3-[(tetrahydro-2-furanylmethyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl}-1,4-dihydro-3-pyridazinecarboxamide | C26H28N4O4S

1-(4-Methylphenyl)-4-oxo-N-{3-[(tetrahydro-2-furanylmethyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl}-1,4-dihydro-3-pyridazinecarboxamide

  • Molecular FormulaC26H28N4O4S
  • Average mass492.590 Da
  • Monoisotopic mass492.183136 Da
  • ChemSpider ID12259694

More details:






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

1-(4-Methylphenyl)-4-oxo-N-{3-[(tetrahydro-2-furanylmethyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl}-1,4-dihydro-3-pyridazincarboxamid [German] [ACD/IUPAC Name]
1-(4-Methylphenyl)-4-oxo-N-{3-[(tetrahydro-2-furanylmethyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl}-1,4-dihydro-3-pyridazinecarboxamide [ACD/IUPAC Name]
1-(4-Méthylphényl)-4-oxo-N-{3-[(tétrahydro-2-furanylméthyl)carbamoyl]-4,5,6,7-tétrahydro-1-benzothiophén-2-yl}-1,4-dihydro-3-pyridazinecarboxamide [French] [ACD/IUPAC Name]
1-(4-methylphenyl)-4-oxo-N-{3-[(tetrahydrofuran-2-ylmethyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl}-1,4-dihydropyridazine-3-carboxamide
3-Pyridazinecarboxamide, 1,4-dihydro-1-(4-methylphenyl)-4-oxo-N-[4,5,6,7-tetrahydro-3-[[[(tetrahydro-2-furanyl)methyl]amino]carbonyl]benzo[b]thien-2-yl]- [ACD/Index Name]
[1-(4-methylphenyl)-4-oxohydropyridazin-3-yl]-N-{3-[N-(oxolan-2-ylmethyl)carbamoyl](4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)}carboxamide
1-(4-methylphenyl)-4-oxo-N-(3-{[(oxolan-2-yl)methyl]carbamoyl}-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,4-dihydropyridazine-3-carboxamide
1-(4-methylphenyl)-4-oxo-N-[3-(oxolan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridazine-3-carboxamide
898505-11-8 [RN]

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: 1.707
Molar Refractivity: 134.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.29
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 270.16
ACD/KOC (pH 5.5): 1914.42
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 251.20
ACD/KOC (pH 7.4): 1780.07
Polar Surface Area: 128 Å2
Polarizability: 53.2±0.5 10-24cm3
Surface Tension: 58.9±7.0 dyne/cm
Molar Volume: 345.0±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) =  4.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  755.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  332.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-018  (Modified Grain method)
    Subcooled liquid VP: 5.28E-015 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):  0.05138
       log Kow used: 4.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.68872 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.30E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.220E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.91  (KowWin est)
  Log Kaw used:  -17.664  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.574
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7568
   Biowin2 (Non-Linear Model)     :   0.3198
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7465  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3103  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2451
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6276
 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):  7.04E-013 Pa (5.28E-015 mm Hg)
  Log Koa (Koawin est  ): 22.574
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.26E+006 
       Octanol/air (Koa) model:  9.2E+009 
   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 = 248.0440 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.517 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    :  1.286E+004
      Log Koc:  4.109 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.079 (BCF = 1200)
       log Kow used: 4.91 (estimated)

 Volatilization from Water:
    Henry LC:  5.3E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.452E+016  hours   (1.022E+015 days)
    Half-Life from Model Lake : 2.675E+017  hours   (1.114E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              74.65  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    73.99  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       3.66e-005       1.03         1000       
   Water     3.06            4.32e+003    1000       
   Soil      84.8            8.64e+003    1000       
   Sediment  12.1            3.89e+004    0          
     Persistence Time: 9.23e+003 hr




                    

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