ChemSpider 2D Image | 3-Hydroxy-3-(2-{4-[2-(4-morpholinyl)-2-oxoethoxy]phenyl}-2-oxoethyl)-1,3-dihydro-2H-indol-2-one | C22H22N2O6

3-Hydroxy-3-(2-{4-[2-(4-morpholinyl)-2-oxoethoxy]phenyl}-2-oxoethyl)-1,3-dihydro-2H-indol-2-one

  • Molecular FormulaC22H22N2O6
  • Average mass410.420 Da
  • Monoisotopic mass410.147797 Da
  • ChemSpider ID2189151

More details:

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

2H-Indol-2-one, 1,3-dihydro-3-hydroxy-3-[2-[4-[2-(4-morpholinyl)-2-oxoethoxy]phenyl]-2-oxoethyl]- [ACD/Index Name]
3-Hydroxy-3-(2-{4-[2-(4-morpholinyl)-2-oxoethoxy]phenyl}-2-oxoethyl)-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
3-Hydroxy-3-(2-{4-[2-(4-morpholinyl)-2-oxoethoxy]phenyl}-2-oxoethyl)-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
3-Hydroxy-3-(2-{4-[2-(4-morpholinyl)-2-oxoéthoxy]phényl}-2-oxoéthyl)-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
(3S)-3-hydroxy-3-[2-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-oxoethyl]-1H-indol-2-one
341021-03-2 [RN]
3-hydroxy-3-(2-{4-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}-2-oxoethyl)-1,3-dihydro-2H-indol-2-one
3-HYDROXY-3-(2-{4-[2-(MORPHOLIN-4-YL)-2-OXOETHOXY]PHENYL}-2-OXOETHYL)-1H-INDOL-2-ONE
3-hydroxy-3-(2-{4-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}-2-oxoethyl)-2,3-dihydro-1H-indol-2-one
3-hydroxy-3-[2-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-oxoethyl]-1H-indol-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-205/12229331 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 748.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 114.4±3.0 kJ/mol
    Flash Point: 406.3±32.9 °C
    Index of Refraction: 1.618
    Molar Refractivity: 105.9±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.78
    ACD/LogD (pH 5.5): 0.85
    ACD/BCF (pH 5.5): 2.58
    ACD/KOC (pH 5.5): 68.68
    ACD/LogD (pH 7.4): 0.85
    ACD/BCF (pH 7.4): 2.58
    ACD/KOC (pH 7.4): 68.67
    Polar Surface Area: 105 Å2
    Polarizability: 42.0±0.5 10-24cm3
    Surface Tension: 59.6±3.0 dyne/cm
    Molar Volume: 302.2±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) =  -0.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-017  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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):  149.3
       log Kow used: -0.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7803e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.030E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.07  (KowWin est)
  Log Kaw used:  -17.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.000
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5799
   Biowin2 (Non-Linear Model)     :   0.3113
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8824  (months      )
   Biowin4 (Primary Survey Model) :   3.5582  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3699
   Biowin6 (MITI Non-Linear Model):   0.0881
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2965
 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):  1.68E-012 Pa (1.26E-014 mm Hg)
  Log Koa (Koawin est  ): 17.000
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79E+006 
       Octanol/air (Koa) model:  2.45E+004 
   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 =  97.4650 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.317 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    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.703E+015  hours   (2.376E+014 days)
    Half-Life from Model Lake : 6.221E+016  hours   (2.592E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000327        2.63         1000       
   Water     48.9            1.44e+003    1000       
   Soil      51              2.88e+003    1000       
   Sediment  0.0958          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

    Click to predict properties on the Chemicalize site


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