ChemSpider 2D Image | 4-(1H-Indol-3-yl)-6-phenyl-4,5-dihydro-3(2H)-pyridazinone | C18H15N3O

4-(1H-Indol-3-yl)-6-phenyl-4,5-dihydro-3(2H)-pyridazinone

  • Molecular FormulaC18H15N3O
  • Average mass289.331 Da
  • Monoisotopic mass289.121521 Da
  • ChemSpider ID2106523

More details:

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

3(2H)-Pyridazinone, 4,5-dihydro-4-(1H-indol-3-yl)-6-phenyl- [ACD/Index Name]
4-(1H-Indol-3-yl)-6-phenyl-4,5-dihydro-3(2H)-pyridazinon [German] [ACD/IUPAC Name]
4-(1H-Indol-3-yl)-6-phenyl-4,5-dihydro-3(2H)-pyridazinone [ACD/IUPAC Name]
4-(1H-Indol-3-yl)-6-phényl-4,5-dihydro-3(2H)-pyridazinone [French] [ACD/IUPAC Name]
2H-Pyridazin-3-one, 4-(1H-indol-3-yl)-6-phenyl-4,5-dihydro-
4-(1H-Indol-3-yl)-6-phenyl-4,5-dihydro-2H-pyridazin-3-one
4-(1H-indol-3-yl)-6-phenyl-4,5-dihydropyridazin-3(2H)-one
4-indol-3-yl-6-phenyl-2,4,5-trihydropyridazin-3-one

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

A3419/0145074 [DBID]
CBDivE_010061 [DBID]
ChemDiv3_004830 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.704
Molar Refractivity: 85.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.68
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 57.54
ACD/KOC (pH 5.5): 633.02
ACD/LogD (pH 7.4): 2.62
ACD/BCF (pH 7.4): 57.55
ACD/KOC (pH 7.4): 633.04
Polar Surface Area: 57 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 53.8±7.0 dyne/cm
Molar Volume: 219.7±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.28E-012  (Modified Grain method)
    Subcooled liquid VP: 7.22E-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):  11.41
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0206 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.094E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -12.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.734
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7926
   Biowin2 (Non-Linear Model)     :   0.7818
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5069  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3667  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0565
   Biowin6 (MITI Non-Linear Model):   0.0159
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1014
 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):  9.63E-008 Pa (7.22E-010 mm Hg)
  Log Koa (Koawin est  ): 15.734
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.2 
       Octanol/air (Koa) model:  1.33E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.0658 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.594 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.706E+005
      Log Koc:  5.569 

 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 = 2.090 (BCF = 122.9)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.297E+010  hours   (2.207E+009 days)
    Half-Life from Model Lake : 5.779E+011  hours   (2.408E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       0.000273        1.19         1000       
   Water     11.5            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.1             8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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