ChemSpider 2D Image | 3-[2-(3,4-Dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)-1,3-dihydro-2H-indol-2-one | C26H25NO5

3-[2-(3,4-Dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)-1,3-dihydro-2H-indol-2-one

  • Molecular FormulaC26H25NO5
  • Average mass431.480 Da
  • Monoisotopic mass431.173279 Da
  • ChemSpider ID2183482

More details:

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

2H-Indol-2-one, 3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-1,3-dihydro-3-hydroxy-1-(2-phenylethyl)- [ACD/Index Name]
3-[2-(3,4-Dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
3-[2-(3,4-Dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
3-[2-(3,4-Diméthoxyphényl)-2-oxoéthyl]-3-hydroxy-1-(2-phényléthyl)-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
3-[2-(3,4-Dimethoxy-phenyl)-2-oxo-ethyl]-3-hydroxy-1-phenethyl-1,3-dihydro-indol-2-one
370844-28-3 [RN]
IAOJZQUZCJQZBD-UHFFFAOYSA-N

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

AK-778/40897578 [DBID]
BAS 03549162 [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: 691.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 106.4±3.0 kJ/mol
    Flash Point: 371.8±31.5 °C
    Index of Refraction: 1.616
    Molar Refractivity: 120.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.36
    ACD/LogD (pH 5.5): 3.26
    ACD/BCF (pH 5.5): 177.04
    ACD/KOC (pH 5.5): 1415.07
    ACD/LogD (pH 7.4): 3.26
    ACD/BCF (pH 7.4): 177.01
    ACD/KOC (pH 7.4): 1414.83
    Polar Surface Area: 76 Å2
    Polarizability: 47.8±0.5 10-24cm3
    Surface Tension: 52.4±3.0 dyne/cm
    Molar Volume: 344.8±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.66E-016  (Modified Grain method)
    Subcooled liquid VP: 1.95E-013 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):  3.461
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.6167 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.79E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.285E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -13.708  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.928
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0218
   Biowin2 (Non-Linear Model)     :   0.9862
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7877  (months      )
   Biowin4 (Primary Survey Model) :   3.3456  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2735
   Biowin6 (MITI Non-Linear Model):   0.0496
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2578
 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):  2.6E-011 Pa (1.95E-013 mm Hg)
  Log Koa (Koawin est  ): 16.928
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E+005 
       Octanol/air (Koa) model:  2.08E+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 =  47.0875 E-12 cm3/molecule-sec
      Half-Life =     0.227 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.726 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    :  1217
      Log Koc:  3.085 

 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 = 0.940 (BCF = 8.708)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  4.79E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.539E+012  hours   (1.058E+011 days)
    Half-Life from Model Lake :  2.77E+013  hours   (1.154E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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       0.0162          5.45         1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.445           1.3e+004     0          
     Persistence Time: 2.55e+003 hr

    Click to predict properties on the Chemicalize site


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