ChemSpider 2D Image | 1H-Indol-2-yl[4-(2-methoxyphenyl)-1-piperazinyl]methanone | C20H21N3O2

1H-Indol-2-yl[4-(2-methoxyphenyl)-1-piperazinyl]methanone

  • Molecular FormulaC20H21N3O2
  • Average mass335.400 Da
  • Monoisotopic mass335.163391 Da
  • ChemSpider ID401030

More details:

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

1H-Indol-2-yl[4-(2-methoxyphenyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
1H-Indol-2-yl[4-(2-methoxyphenyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
1H-Indol-2-yl[4-(2-méthoxyphényl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
Methanone, 1H-indol-2-yl[4-(2-methoxyphenyl)-1-piperazinyl]- [ACD/Index Name]
(1H-Indol-2-yl)-[4-(2-methoxy-phenyl)-piperazin-1-yl]-methanone
1-(Indolyl-2-carbonyl)-4-(2-methoxyphenyl)piperazine
153473-49-5 [RN]
1H-indol-2-yl[4-(2-methoxyphenyl)piperazin-1-yl]methanone
1H-indol-2-yl-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
2-[4-(1H-indol-2-ylcarbonyl)-1-piperazinyl]phenyl methyl ether
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS006045 [DBID]
AIDS-006045 [DBID]
ZINC04687673 [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: 581.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.9±3.0 kJ/mol
    Flash Point: 305.3±30.1 °C
    Index of Refraction: 1.663
    Molar Refractivity: 98.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.21
    ACD/LogD (pH 5.5): 2.44
    ACD/BCF (pH 5.5): 42.12
    ACD/KOC (pH 5.5): 505.69
    ACD/LogD (pH 7.4): 2.44
    ACD/BCF (pH 7.4): 42.31
    ACD/KOC (pH 7.4): 507.92
    Polar Surface Area: 49 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 56.9±3.0 dyne/cm
    Molar Volume: 266.2±3.0 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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-010  (Modified Grain method)
    Subcooled liquid VP: 1.37E-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):  13.21
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.73 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.07E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.976E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -14.539  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.769
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7247
   Biowin2 (Non-Linear Model)     :   0.7236
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0908  (months      )
   Biowin4 (Primary Survey Model) :   3.3584  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1046
   Biowin6 (MITI Non-Linear Model):   0.0232
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0471
 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):  1.83E-006 Pa (1.37E-008 mm Hg)
  Log Koa (Koawin est  ): 17.769
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64 
       Octanol/air (Koa) model:  1.44E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 313.7740 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.543 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.058E+004
      Log Koc:  4.024 

 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 = 1.788 (BCF = 61.31)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  7.07E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.517E+013  hours   (6.319E+011 days)
    Half-Life from Model Lake : 1.655E+014  hours   (6.894E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       3.28e-008       0.818        1000       
   Water     9.83            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.43            1.3e+004     0          
     Persistence Time: 2.76e+003 hr

    Click to predict properties on the Chemicalize site


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