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Search term: IAOJZQUZCJQZBD (Found by InChIKey (skeleton match))

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

    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
    
    
    
    
                        

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