ChemSpider 2D Image | 3-Hydroxy-1-methyl-3-(2-oxo-2-{4-[2-oxo-2-(1-piperidinyl)ethoxy]phenyl}ethyl)-1,3-dihydro-2H-indol-2-one | C24H26N2O5

3-Hydroxy-1-methyl-3-(2-oxo-2-{4-[2-oxo-2-(1-piperidinyl)ethoxy]phenyl}ethyl)-1,3-dihydro-2H-indol-2-one

  • Molecular FormulaC24H26N2O5
  • Average mass422.474 Da
  • Monoisotopic mass422.184174 Da
  • ChemSpider ID4101330

More details:

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

2H-Indol-2-one, 1,3-dihydro-3-hydroxy-1-methyl-3-[2-oxo-2-[4-[2-oxo-2-(1-piperidinyl)ethoxy]phenyl]ethyl]- [ACD/Index Name]
3-Hydroxy-1-methyl-3-(2-oxo-2-{4-[2-oxo-2-(1-piperidinyl)ethoxy]phenyl}ethyl)-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
3-Hydroxy-1-methyl-3-(2-oxo-2-{4-[2-oxo-2-(1-piperidinyl)ethoxy]phenyl}ethyl)-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
3-Hydroxy-1-méthyl-3-(2-oxo-2-{4-[2-oxo-2-(1-pipéridinyl)éthoxy]phényl}éthyl)-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
(3S)-3-hydroxy-1-methyl-3-[2-oxo-2-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]ethyl]indol-2-one
3-hydroxy-1-methyl-3-(2-oxo-2-{4-[2-oxo-2-(piperidin-1-yl)ethoxy]phenyl}ethyl)-1,3-dihydro-2H-indol-2-one
3-hydroxy-1-methyl-3-(2-oxo-2-{4-[2-oxo-2-(piperidin-1-yl)ethoxy]phenyl}ethyl)-2,3-dihydro-1H-indol-2-one
3-HYDROXY-1-METHYL-3-(2-OXO-2-{4-[2-OXO-2-(PIPERIDIN-1-YL)ETHOXY]PHENYL}ETHYL)INDOL-2-ONE
3-hydroxy-1-methyl-3-[2-oxo-2-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]ethyl]indol-2-one
3-hydroxy-1-methyl-3-{2-oxo-2-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]ethyl}-1,3-dihydro-2H-indol-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3612/0153108 [DBID]
AO-080/43378388 [DBID]
BAS 14050886 [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: 744.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 113.9±3.0 kJ/mol
    Flash Point: 404.0±32.9 °C
    Index of Refraction: 1.615
    Molar Refractivity: 113.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.03
    ACD/LogD (pH 5.5): 1.85
    ACD/BCF (pH 5.5): 14.85
    ACD/KOC (pH 5.5): 240.11
    ACD/LogD (pH 7.4): 1.84
    ACD/BCF (pH 7.4): 14.85
    ACD/KOC (pH 7.4): 240.05
    Polar Surface Area: 87 Å2
    Polarizability: 45.1±0.5 10-24cm3
    Surface Tension: 57.3±3.0 dyne/cm
    Molar Volume: 326.2±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-016  (Modified Grain method)
    Subcooled liquid VP: 7.38E-014 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):  115.9
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10564 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.41E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.585E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -13.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.082
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9215
   Biowin2 (Non-Linear Model)     :   0.9216
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8644  (months      )
   Biowin4 (Primary Survey Model) :   3.5505  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3527
   Biowin6 (MITI Non-Linear Model):   0.0893
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2389
 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):  9.84E-012 Pa (7.38E-014 mm Hg)
  Log Koa (Koawin est  ): 15.082
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.05E+005 
       Octanol/air (Koa) model:  296 
   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 =  70.8606 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.811 Hrs
   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    :  230.5
      Log Koc:  2.363 

 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 = -0.384 (BCF = 0.4129)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  6.41E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.877E+012  hours   (7.823E+010 days)
    Half-Life from Model Lake : 2.048E+013  hours   (8.534E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.0691          3.62         1000       
   Water     37.2            1.44e+003    1000       
   Soil      62.7            2.88e+003    1000       
   Sediment  0.0955          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

    Click to predict properties on the Chemicalize site


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