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ChemSpider 2D Image | 1-[5-(1-Benzyl-1H-indol-3-yl)-3-phenyl-4,5-dihydro-pyrazol-1-yl]-ethanone | C26H23N3O

1-[5-(1-Benzyl-1H-indol-3-yl)-3-phenyl-4,5-dihydro-pyrazol-1-yl]-ethanone

  • Molecular FormulaC26H23N3O
  • Average mass393.480 Da
  • Monoisotopic mass393.184113 Da
  • ChemSpider ID2996163

More details:






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

1-[5-(1-Benzyl-1H-indol-3-yl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]ethanon [German] [ACD/IUPAC Name]
1-[5-(1-Benzyl-1H-indol-3-yl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]ethanone [ACD/IUPAC Name]
1-[5-(1-Benzyl-1H-indol-3-yl)-3-phényl-4,5-dihydro-1H-pyrazol-1-yl]éthanone [French] [ACD/IUPAC Name]
1-[5-(1-Benzyl-1H-indol-3-yl)-3-phenyl-4,5-dihydro-pyrazol-1-yl]-ethanone
Ethanone, 1-[4,5-dihydro-3-phenyl-5-[1-(phenylmethyl)-1H-indol-3-yl]-1H-pyrazol-1-yl]- [ACD/Index Name]
1-[3-(1-benzylindol-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
1-[5-(1-benzylindol-3-yl)-3-phenyl-2-pyrazolin-1-yl]ethanone
488119-34-2 [RN]

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

MLS000588878 [DBID]
SMR000212524 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 603.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.8±3.0 kJ/mol
Flash Point: 319.0±34.3 °C
Index of Refraction: 1.654
Molar Refractivity: 121.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.69
ACD/LogD (pH 5.5): 4.71
ACD/BCF (pH 5.5): 2221.34
ACD/KOC (pH 5.5): 8651.73
ACD/LogD (pH 7.4): 4.71
ACD/BCF (pH 7.4): 2221.34
ACD/KOC (pH 7.4): 8651.75
Polar Surface Area: 38 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 47.8±7.0 dyne/cm
Molar Volume: 331.0±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) =  6.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.73E-012  (Modified Grain method)
    Subcooled liquid VP: 6.22E-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):  0.02119
       log Kow used: 6.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0038489 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.09E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.670E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.09  (KowWin est)
  Log Kaw used:  -11.538  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.628
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8164
   Biowin2 (Non-Linear Model)     :   0.7348
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3736  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2898  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3805
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3328
 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):  8.29E-008 Pa (6.22E-010 mm Hg)
  Log Koa (Koawin est  ): 17.628
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.2 
       Octanol/air (Koa) model:  1.04E+005 
   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 = 232.3426 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.552 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    :  3.207E+007
      Log Koc:  7.506 

 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 = 3.989 (BCF = 9743)
       log Kow used: 6.09 (estimated)

 Volatilization from Water:
    Henry LC:  7.09E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.638E+010  hours   (6.825E+008 days)
    Half-Life from Model Lake : 1.787E+011  hours   (7.446E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.50  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.73  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       0.000625        1.1          1000       
   Water     3.02            900          1000       
   Soil      46.9            1.8e+003     1000       
   Sediment  50.1            8.1e+003     0          
     Persistence Time: 3.44e+003 hr




                    

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