ChemSpider 2D Image | 6-(4-Ethoxyphenyl)-4-(1-methyl-1H-indol-3-yl)-4,5-dihydro-3(2H)-pyridazinone | C21H21N3O2

6-(4-Ethoxyphenyl)-4-(1-methyl-1H-indol-3-yl)-4,5-dihydro-3(2H)-pyridazinone

  • Molecular FormulaC21H21N3O2
  • Average mass347.410 Da
  • Monoisotopic mass347.163391 Da
  • ChemSpider ID3384592

More details:

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

3(2H)-Pyridazinone, 6-(4-ethoxyphenyl)-4,5-dihydro-4-(1-methyl-1H-indol-3-yl)- [ACD/Index Name]
6-(4-Ethoxyphenyl)-4-(1-methyl-1H-indol-3-yl)-4,5-dihydro-3(2H)-pyridazinon [German] [ACD/IUPAC Name]
6-(4-Ethoxyphenyl)-4-(1-methyl-1H-indol-3-yl)-4,5-dihydro-3(2H)-pyridazinone [ACD/IUPAC Name]
6-(4-Éthoxyphényl)-4-(1-méthyl-1H-indol-3-yl)-4,5-dihydro-3(2H)-pyridazinone [French] [ACD/IUPAC Name]
1023533-10-9 [RN]
3-(4-ETHOXYPHENYL)-5-(1-METHYLINDOL-3-YL)-1H,4H,5H-1,2-DIAZIN-6-ONE
3-(4-ethoxyphenyl)-5-(1-methylindol-3-yl)-4,5-dihydro-1H-pyridazin-6-one
6-(4-ethoxyphenyl)-4-(1-methyl-1H-indol-3-yl)-2,3,4,5-tetrahydropyridazin-3-one
6-(4-ethoxyphenyl)-4-(1-methylindol-3-yl)-2,4,5-trihydropyridazin-3-one
MFCD00170280 [MDL number]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.645
Molar Refractivity: 101.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.53
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 101.40
ACD/KOC (pH 5.5): 949.58
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 101.41
ACD/KOC (pH 7.4): 949.67
Polar Surface Area: 56 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 46.9±7.0 dyne/cm
Molar Volume: 278.7±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) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.07E-013  (Modified Grain method)
    Subcooled liquid VP: 1.56E-010 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):  0.5726
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.39312 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.14E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.048E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.74  (KowWin est)
  Log Kaw used:  -11.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.632
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7687
   Biowin2 (Non-Linear Model)     :   0.7111
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2984  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3551  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0080
   Biowin6 (MITI Non-Linear Model):   0.0158
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1793
 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):  2.08E-008 Pa (1.56E-010 mm Hg)
  Log Koa (Koawin est  ): 16.632
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  144 
       Octanol/air (Koa) model:  1.05E+004 
   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 = 243.8771 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.526 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    :  8.043E+005
      Log Koc:  5.905 

 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 = 2.951 (BCF = 894.2)
       log Kow used: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.14E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.475E+010  hours   (1.448E+009 days)
    Half-Life from Model Lake : 3.791E+011  hours   (1.58E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              67.79  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.18  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       0.0019          1.05         1000       
   Water     9.47            900          1000       
   Soil      78.3            1.8e+003     1000       
   Sediment  12.2            8.1e+003     0          
     Persistence Time: 2.02e+003 hr

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