ChemSpider 2D Image | 1-(2,3-Dimethyl-1H-indol-1-yl)-2-[4-(3-methoxyphenyl)-1-piperazinyl]ethanone | C23H27N3O2

1-(2,3-Dimethyl-1H-indol-1-yl)-2-[4-(3-methoxyphenyl)-1-piperazinyl]ethanone

  • Molecular FormulaC23H27N3O2
  • Average mass377.479 Da
  • Monoisotopic mass377.210327 Da
  • ChemSpider ID1425731

More details:






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

1-(2,3-Dimethyl-1H-indol-1-yl)-2-[4-(3-methoxyphenyl)-1-piperazinyl]ethanon [German] [ACD/IUPAC Name]
1-(2,3-Dimethyl-1H-indol-1-yl)-2-[4-(3-methoxyphenyl)-1-piperazinyl]ethanone [ACD/IUPAC Name]
1-(2,3-Diméthyl-1H-indol-1-yl)-2-[4-(3-méthoxyphényl)-1-pipérazinyl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(2,3-dimethyl-1H-indol-1-yl)-2-[4-(3-methoxyphenyl)-1-piperazinyl]- [ACD/Index Name]
1-(2,3-dimethyl-1H-indol-1-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
1-(2,3-dimethylindol-1-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
1-(2,3-Dimethyl-indol-1-yl)-2-[4-(3-methoxy-phenyl)-piperazin-1-yl]-ethanone
1-(2,3-dimethylindolyl)-2-[4-(3-methoxyphenyl)piperazinyl]ethan-1-one
1-{[4-(3-methoxyphenyl)-1-piperazinyl]acetyl}-2,3-dimethyl-1H-indole
1-{[4-(3-methoxyphenyl)piperazin-1-yl]acetyl}-2,3-dimethyl-1H-indole
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 550.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.1±3.0 kJ/mol
Flash Point: 286.8±30.1 °C
Index of Refraction: 1.611
Molar Refractivity: 111.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.94
ACD/LogD (pH 5.5): 3.92
ACD/BCF (pH 5.5): 455.75
ACD/KOC (pH 5.5): 2172.37
ACD/LogD (pH 7.4): 4.29
ACD/BCF (pH 7.4): 1072.44
ACD/KOC (pH 7.4): 5111.92
Polar Surface Area: 38 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 43.6±7.0 dyne/cm
Molar Volume: 322.2±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-010  (Modified Grain method)
    Subcooled liquid VP: 1.82E-008 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):  22.84
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  109.49 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.653E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -11.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.933
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3986
   Biowin2 (Non-Linear Model)     :   0.0325
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6475  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6672  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1079
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1762
 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):  2.43E-006 Pa (1.82E-008 mm Hg)
  Log Koa (Koawin est  ): 14.933
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24 
       Octanol/air (Koa) model:  210 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 516.3524 E-12 cm3/molecule-sec
      Half-Life =     0.021 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.914 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.007E+004
      Log Koc:  4.603 

 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 = 2.252 (BCF = 178.7)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.894E+009  hours   (2.456E+008 days)
    Half-Life from Model Lake :  6.43E+010  hours   (2.679E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       2.32e-005       0.497        1000       
   Water     4.25            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  1.16            3.89e+004    0          
     Persistence Time: 7.94e+003 hr




                    

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