ChemSpider 2D Image | (3Z)-3-[(4-Ethoxyphenyl)imino]-1-[(4-phenyl-1-piperazinyl)methyl]-1,3-dihydro-2H-indol-2-one | C27H28N4O2

(3Z)-3-[(4-Ethoxyphenyl)imino]-1-[(4-phenyl-1-piperazinyl)methyl]-1,3-dihydro-2H-indol-2-one

  • Molecular FormulaC27H28N4O2
  • Average mass440.537 Da
  • Monoisotopic mass440.221222 Da
  • ChemSpider ID18306075

  • Double-bond stereo - Double-bond stereo

More details:

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

(3Z)-3-[(4-Ethoxyphenyl)imino]-1-[(4-phenyl-1-piperazinyl)methyl]-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
(3Z)-3-[(4-Ethoxyphenyl)imino]-1-[(4-phenyl-1-piperazinyl)methyl]-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
(3Z)-3-[(4-Éthoxyphényl)imino]-1-[(4-phényl-1-pipérazinyl)méthyl]-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
2H-Indol-2-one, 3-[(4-ethoxyphenyl)imino]-1,3-dihydro-1-[(4-phenyl-1-piperazinyl)methyl]-, (3Z)- [ACD/Index Name]
(3Z)-3-[(4-ethoxyphenyl)imino]-1-[(4-phenylpiperazin-1-yl)methyl]-1,3-dihydro-2H-indol-2-one
(3Z)-3-[(4-ethoxyphenyl)imino]-1-[(4-phenylpiperazin-1-yl)methyl]-2,3-dihydro-1H-indol-2-one
(3Z)-3-[(4-ETHOXYPHENYL)IMINO]-1-[(4-PHENYLPIPERAZIN-1-YL)METHYL]INDOL-2-ONE
(Z)-3-((4-ethoxyphenyl)imino)-1-((4-phenylpiperazin-1-yl)methyl)indolin-2-one
294877-49-9 [RN]
3-(4-ethoxyphenyl)imino-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1724/0073404 [DBID]
AG-205/37081061 [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: 620.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.9±3.0 kJ/mol
    Flash Point: 328.9±34.3 °C
    Index of Refraction: 1.640
    Molar Refractivity: 131.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.18
    ACD/LogD (pH 5.5): 4.14
    ACD/BCF (pH 5.5): 575.10
    ACD/KOC (pH 5.5): 2123.10
    ACD/LogD (pH 7.4): 4.79
    ACD/BCF (pH 7.4): 2562.42
    ACD/KOC (pH 7.4): 9459.76
    Polar Surface Area: 48 Å2
    Polarizability: 52.0±0.5 10-24cm3
    Surface Tension: 48.7±7.0 dyne/cm
    Molar Volume: 364.3±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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.25E-013  (Modified Grain method)
    Subcooled liquid VP: 8.03E-011 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):  1.198
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.26179 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.089E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -11.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.971
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5974
   Biowin2 (Non-Linear Model)     :   0.2780
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6257  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9236  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1613
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2335
 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):  1.07E-008 Pa (8.03E-011 mm Hg)
  Log Koa (Koawin est  ): 14.971
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  280 
       Octanol/air (Koa) model:  230 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 335.5630 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.950 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.878E+006
      Log Koc:  6.274 

 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 = 2.144 (BCF = 139.3)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.601E+009  hours   (4E+008 days)
    Half-Life from Model Lake : 1.047E+011  hours   (4.364E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       0.00283         0.765        1000       
   Water     5.33            4.32e+003    1000       
   Soil      93.7            8.64e+003    1000       
   Sediment  0.984           3.89e+004    0          
     Persistence Time: 6.12e+003 hr

    Click to predict properties on the Chemicalize site


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