ChemSpider 2D Image | 1-(2,3-Dimethyl-indol-1-yl)-2-(3,5-dimethyl-pyrazol-1-yl)-ethanone | C17H19N3O

1-(2,3-Dimethyl-indol-1-yl)-2-(3,5-dimethyl-pyrazol-1-yl)-ethanone

  • Molecular FormulaC17H19N3O
  • Average mass281.352 Da
  • Monoisotopic mass281.152802 Da
  • ChemSpider ID702393

More details:

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

1-(2,3-Dimethyl-1H-indol-1-yl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)ethanon [German] [ACD/IUPAC Name]
1-(2,3-Dimethyl-1H-indol-1-yl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)ethanone [ACD/IUPAC Name]
1-(2,3-Diméthyl-1H-indol-1-yl)-2-(3,5-diméthyl-1H-pyrazol-1-yl)éthanone [French] [ACD/IUPAC Name]
1-(2,3-Dimethyl-indol-1-yl)-2-(3,5-dimethyl-pyrazol-1-yl)-ethanone
Ethanone, 1-(2,3-dimethyl-1H-indol-1-yl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)- [ACD/Index Name]
1-(2,3-dimethylindol-1-yl)-2-(3,5-dimethylpyrazol-1-yl)ethanone
1-(2,3-dimethylindolyl)-2-(3,5-dimethylpyrazolyl)ethan-1-one
1-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-2,3-dimethyl-1H-indole
1H-indole, 1-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-2,3-dimethyl-
433972-74-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 04085552 [DBID]
EU-0080018 [DBID]
MLS000527326 [DBID]
SMR000117800 [DBID]
ZINC00310726 [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: 444.6±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.2±3.0 kJ/mol
    Flash Point: 222.7±25.4 °C
    Index of Refraction: 1.617
    Molar Refractivity: 84.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.11
    ACD/LogD (pH 5.5): 4.04
    ACD/BCF (pH 5.5): 695.55
    ACD/KOC (pH 5.5): 3766.92
    ACD/LogD (pH 7.4): 4.04
    ACD/BCF (pH 7.4): 696.41
    ACD/KOC (pH 7.4): 3771.56
    Polar Surface Area: 40 Å2
    Polarizability: 33.4±0.5 10-24cm3
    Surface Tension: 41.1±7.0 dyne/cm
    Molar Volume: 240.8±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.15E-008  (Modified Grain method)
    Subcooled liquid VP: 2.6E-006 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):  10.94
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.451 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.32E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.420E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -7.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.288
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8323
   Biowin2 (Non-Linear Model)     :   0.7895
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2780  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1677  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1314
   Biowin6 (MITI Non-Linear Model):   0.0343
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1022
 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):  0.000347 Pa (2.6E-006 mm Hg)
  Log Koa (Koawin est  ): 11.288
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00865 
       Octanol/air (Koa) model:  0.0476 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.238 
       Mackay model           :  0.409 
       Octanol/air (Koa) model:  0.792 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 401.2445 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.193 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.324 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5864
      Log Koc:  3.768 

 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 = 2.147 (BCF = 140.4)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  6.32E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.554E+006  hours   (6.475E+004 days)
    Half-Life from Model Lake : 1.695E+007  hours   (7.063E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       0.0053          0.64         1000       
   Water     12.5            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  1.46            8.1e+003     0          
     Persistence Time: 1.63e+003 hr

    Click to predict properties on the Chemicalize site


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