Found 10007 results

Search term: MF = 'C_{24}H_{28}N_{2}O_{4}'
ChemSpider 2D Image | 3-Hydroxy-3-[2-(4-isopropylphenyl)-2-oxoethyl]-1-(4-morpholinylmethyl)-1,3-dihydro-2H-indol-2-one | C24H28N2O4

3-Hydroxy-3-[2-(4-isopropylphenyl)-2-oxoethyl]-1-(4-morpholinylmethyl)-1,3-dihydro-2H-indol-2-one

  • Molecular FormulaC24H28N2O4
  • Average mass408.490 Da
  • Monoisotopic mass408.204895 Da
  • ChemSpider ID3066766

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-(1-methylethyl)phenyl]-2-oxoethyl]-1-(4-morpholinylmethyl)- [ACD/Index Name]
3-Hydroxy-3-[2-(4-isopropylphenyl)-2-oxoethyl]-1-(4-morpholinylmethyl)-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
3-Hydroxy-3-[2-(4-isopropylphenyl)-2-oxoethyl]-1-(4-morpholinylmethyl)-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
3-Hydroxy-3-[2-(4-isopropylphényl)-2-oxoéthyl]-1-(4-morpholinylméthyl)-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
3-Hydroxy-3-[2-(4-isopropylphenyl)-2-oxoethyl]-1-(morpholin-4-ylmethyl)-1,3-dihydro-2H-indol-2-one
3-hydroxy-1-(morpholin-4-ylmethyl)-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]indol-2-one
3-hydroxy-1-(morpholin-4-ylmethyl)-3-{2-oxo-2-[4-(propan-2-yl)phenyl]ethyl}-1,3-dihydro-2H-indol-2-one
3-HYDROXY-3-[2-(4-ISOPROPYLPHENYL)-2-OXOETHYL]-1-(MORPHOLIN-4-YLMETHYL)INDOL-2-ONE
3-Hydroxy-3-[2-(4-isopropyl-phenyl)-2-oxo-ethyl]-1-morpholin-4-ylmethyl-1,3-dihydro-indol-2-one
690219-52-4 [RN]
More...

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

MLS000519457 [DBID]
SMR000129876 [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: 653.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 101.1±3.0 kJ/mol
    Flash Point: 349.0±31.5 °C
    Index of Refraction: 1.604
    Molar Refractivity: 113.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.45
    ACD/LogD (pH 5.5): 2.30
    ACD/BCF (pH 5.5): 31.77
    ACD/KOC (pH 5.5): 394.86
    ACD/LogD (pH 7.4): 2.37
    ACD/BCF (pH 7.4): 37.35
    ACD/KOC (pH 7.4): 464.30
    Polar Surface Area: 70 Å2
    Polarizability: 45.1±0.5 10-24cm3
    Surface Tension: 52.5±3.0 dyne/cm
    Molar Volume: 330.7±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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.68E-015  (Modified Grain method)
    Subcooled liquid VP: 1.97E-012 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):  105.3
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64488 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.431E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -12.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.612
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0882
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6693  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9219  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0400
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2220
 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):  2.63E-010 Pa (1.97E-012 mm Hg)
  Log Koa (Koawin est  ): 14.612
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E+004 
       Octanol/air (Koa) model:  100 
   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 = 200.6916 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 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    :  145.4
      Log Koc:  2.163 

 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 = -0.268 (BCF = 0.5397)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.432E+011  hours   (1.847E+010 days)
    Half-Life from Model Lake : 4.835E+012  hours   (2.015E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       0.00916         1.28         1000       
   Water     34.5            4.32e+003    1000       
   Soil      65.4            8.64e+003    1000       
   Sediment  0.0996          3.89e+004    0          
     Persistence Time: 1.99e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement