ChemSpider 2D Image | 3-[2-(3-Aminophenyl)-2-oxoethyl]-3-hydroxy-1-(1-naphthylmethyl)-1,3-dihydro-2H-indol-2-one | C27H22N2O3

3-[2-(3-Aminophenyl)-2-oxoethyl]-3-hydroxy-1-(1-naphthylmethyl)-1,3-dihydro-2H-indol-2-one

  • Molecular FormulaC27H22N2O3
  • Average mass422.475 Da
  • Monoisotopic mass422.163055 Da
  • ChemSpider ID2401431

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

2H-Indol-2-one, 3-[2-(3-aminophenyl)-2-oxoethyl]-1,3-dihydro-3-hydroxy-1-(1-naphthalenylmethyl)- [ACD/Index Name]
3-[2-(3-Aminophenyl)-2-oxoethyl]-3-hydroxy-1-(1-naphthylmethyl)-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
3-[2-(3-Aminophenyl)-2-oxoethyl]-3-hydroxy-1-(1-naphthylmethyl)-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
3-[2-(3-Aminophényl)-2-oxoéthyl]-3-hydroxy-1-(1-naphtylméthyl)-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
(3S)-3-[2-(3-aminophenyl)-2-oxoethyl]-3-hydroxy-1-(naphthalen-1-ylmethyl)indol-2-one
3-[2-(3-aminophenyl)-2-oxoethyl]-3-hydroxy-1-(naphthalen-1-ylmethyl)-1,3-dihydro-2H-indol-2-one
3-[2-(3-aminophenyl)-2-oxoethyl]-3-hydroxy-1-(naphthalen-1-ylmethyl)indol-2-one
3-[2-(3-Amino-phenyl)-2-oxo-ethyl]-3-hydroxy-1-naphthalen-1-ylmethyl-1,3-dihydro-indol-2-one
421584-33-0 [RN]
AC1MK4K2
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 04200840 [DBID]
EU-0046148 [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: 773.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.8 mmHg at 25°C
    Enthalpy of Vaporization: 118.1±3.0 kJ/mol
    Flash Point: 421.7±32.9 °C
    Index of Refraction: 1.726
    Molar Refractivity: 124.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.11
    ACD/LogD (pH 5.5): 3.37
    ACD/BCF (pH 5.5): 213.07
    ACD/KOC (pH 5.5): 1612.86
    ACD/LogD (pH 7.4): 3.37
    ACD/BCF (pH 7.4): 214.34
    ACD/KOC (pH 7.4): 1622.47
    Polar Surface Area: 84 Å2
    Polarizability: 49.4±0.5 10-24cm3
    Surface Tension: 69.2±3.0 dyne/cm
    Molar Volume: 313.2±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  650.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.07E-018  (Modified Grain method)
    Subcooled liquid VP: 3.63E-015 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):  3.095
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8699 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.56E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.106E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -15.837  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.177
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3457
   Biowin2 (Non-Linear Model)     :   0.0123
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8418  (months      )
   Biowin4 (Primary Survey Model) :   3.1596  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2735
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1485
 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):  4.84E-013 Pa (3.63E-015 mm Hg)
  Log Koa (Koawin est  ): 19.177
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.2E+006 
       Octanol/air (Koa) model:  3.69E+006 
   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 = 120.6430 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.064 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    :  2.343E+004
      Log Koc:  4.370 

 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 = 1.035 (BCF = 10.83)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  3.56E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.38E+014  hours   (1.409E+013 days)
    Half-Life from Model Lake : 3.688E+015  hours   (1.537E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               9.87  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       0.00748         2.13         1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.585           1.3e+004     0          
     Persistence Time: 2.56e+003 hr

    Click to predict properties on the Chemicalize site


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