ChemSpider 2D Image | [5-(1-Methyl-1H-indol-3-yl)-3-phenyl-4,5-dihydro-pyrazol-1-yl]-phenyl-methanone | C25H21N3O

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

  • Molecular FormulaC25H21N3O
  • Average mass379.454 Da
  • Monoisotopic mass379.168457 Da
  • ChemSpider ID3041045

More details:

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

[5-(1-Methyl-1H-indol-3-yl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl](phenyl)methanon [German] [ACD/IUPAC Name]
[5-(1-Methyl-1H-indol-3-yl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl](phenyl)methanone [ACD/IUPAC Name]
[5-(1-Méthyl-1H-indol-3-yl)-3-phényl-4,5-dihydro-1H-pyrazol-1-yl](phényl)méthanone [French] [ACD/IUPAC Name]
[5-(1-Methyl-1H-indol-3-yl)-3-phenyl-4,5-dihydro-pyrazol-1-yl]-phenyl-methanone
Methanone, [4,5-dihydro-5-(1-methyl-1H-indol-3-yl)-3-phenyl-1H-pyrazol-1-yl]phenyl- [ACD/Index Name]
[3-(1-methylindol-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-phenylmethanone
488823-27-4 [RN]

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

MLS000588879 [DBID]
SMR000212528 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 580.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.8±3.0 kJ/mol
    Flash Point: 304.7±32.9 °C
    Index of Refraction: 1.663
    Molar Refractivity: 116.7±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.73
    ACD/LogD (pH 5.5): 4.72
    ACD/BCF (pH 5.5): 2259.13
    ACD/KOC (pH 5.5): 8756.83
    ACD/LogD (pH 7.4): 4.72
    ACD/BCF (pH 7.4): 2259.14
    ACD/KOC (pH 7.4): 8756.86
    Polar Surface Area: 38 Å2
    Polarizability: 46.2±0.5 10-24cm3
    Surface Tension: 48.7±7.0 dyne/cm
    Molar Volume: 314.9±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) =  6.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.34E-012  (Modified Grain method)
    Subcooled liquid VP: 1.24E-009 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):  0.01771
       log Kow used: 6.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0035858 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.787E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.28  (KowWin est)
  Log Kaw used:  -11.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.428
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8231
   Biowin2 (Non-Linear Model)     :   0.7718
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4046  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3100  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2831
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3255
 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):  1.65E-007 Pa (1.24E-009 mm Hg)
  Log Koa (Koawin est  ): 17.428
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.1 
       Octanol/air (Koa) model:  6.58E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 228.3750 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.562 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    :  7.25E+006
      Log Koc:  6.860 

 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 = 4.137 (BCF = 1.37e+004)
       log Kow used: 6.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.555E+009  hours   (2.731E+008 days)
    Half-Life from Model Lake : 7.151E+010  hours   (2.979E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.04  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.27  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       0.000707        1.12         1000       
   Water     2.57            900          1000       
   Soil      44.6            1.8e+003     1000       
   Sediment  52.9            8.1e+003     0          
     Persistence Time: 3.61e+003 hr

    Click to predict properties on the Chemicalize site


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