Found 806 results

Search term: MF = 'C_{26}H_{20}N_{2}O_{3}'
ChemSpider 2D Image | 3-Hydroxy-1-(1-naphthylmethyl)-3-[2-oxo-2-(3-pyridinyl)ethyl]-1,3-dihydro-2H-indol-2-one | C26H20N2O3

3-Hydroxy-1-(1-naphthylmethyl)-3-[2-oxo-2-(3-pyridinyl)ethyl]-1,3-dihydro-2H-indol-2-one

  • Molecular FormulaC26H20N2O3
  • Average mass408.449 Da
  • Monoisotopic mass408.147400 Da
  • ChemSpider ID2230013

More details:

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

2H-Indol-2-one, 1,3-dihydro-3-hydroxy-1-(1-naphthalenylmethyl)-3-[2-oxo-2-(3-pyridinyl)ethyl]- [ACD/Index Name]
3-Hydroxy-1-(1-naphthylmethyl)-3-[2-oxo-2-(3-pyridinyl)ethyl]-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
3-Hydroxy-1-(1-naphthylmethyl)-3-[2-oxo-2-(3-pyridinyl)ethyl]-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
3-Hydroxy-1-(1-naphthylmethyl)-3-[2-oxo-2-(pyridin-3-yl)ethyl]-1,3-dihydro-2H-indol-2-one
3-Hydroxy-1-(1-naphtylméthyl)-3-[2-oxo-2-(3-pyridinyl)éthyl]-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
3-hydroxy-1-(naphthalen-1-ylmethyl)-3-(2-oxo-2-pyridin-3-ylethyl)indol-2-one
3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(pyridin-3-yl)ethyl]-1,3-dihydro-2H-indol-2-one
3-HYDROXY-1-(NAPHTHALEN-1-YLMETHYL)-3-[2-OXO-2-(PYRIDIN-3-YL)ETHYL]INDOL-2-ONE
3-Hydroxy-1-naphthalen-1-ylmethyl-3-(2-oxo-2-pyridin-3-yl-ethyl)-1,3-dihydro-indol-2-one
708229-18-9 [RN]

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

MLS000537679 [DBID]
SMR000143924 [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: 734.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 112.5±3.0 kJ/mol
    Flash Point: 397.9±32.9 °C
    Index of Refraction: 1.707
    Molar Refractivity: 118.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.89
    ACD/LogD (pH 5.5): 3.24
    ACD/BCF (pH 5.5): 169.55
    ACD/KOC (pH 5.5): 1370.55
    ACD/LogD (pH 7.4): 3.24
    ACD/BCF (pH 7.4): 170.09
    ACD/KOC (pH 7.4): 1374.91
    Polar Surface Area: 71 Å2
    Polarizability: 46.9±0.5 10-24cm3
    Surface Tension: 67.2±3.0 dyne/cm
    Molar Volume: 304.1±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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-016  (Modified Grain method)
    Subcooled liquid VP: 5.51E-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):  6.456
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  362.67 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.049E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -15.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.338
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4316
   Biowin2 (Non-Linear Model)     :   0.0196
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7935  (months      )
   Biowin4 (Primary Survey Model) :   3.2695  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1075
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2296
 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):  7.35E-012 Pa (5.51E-014 mm Hg)
  Log Koa (Koawin est  ): 18.338
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.08E+005 
       Octanol/air (Koa) model:  5.35E+005 
   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 =  75.6070 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.698 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    :  1.446E+004
      Log Koc:  4.160 

 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 = 0.826 (BCF = 6.691)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.964E+013  hours   (3.735E+012 days)
    Half-Life from Model Lake : 9.779E+014  hours   (4.075E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               6.33  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  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       0.00193         3.4          1000       
   Water     10.5            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.311           1.3e+004     0          
     Persistence Time: 2.67e+003 hr

    Click to predict properties on the Chemicalize site


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