ChemSpider 2D Image | 1-Allyl-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1,3-dihydro-2H-indol-2-one | C21H21NO5

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

  • Molecular FormulaC21H21NO5
  • Average mass367.395 Da
  • Monoisotopic mass367.141968 Da
  • ChemSpider ID2198402

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

1-Allyl-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
1-Allyl-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
1-Allyl-3-[2-(3,4-diméthoxyphényl)-2-oxoéthyl]-3-hydroxy-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
2H-Indol-2-one, 3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-1,3-dihydro-3-hydroxy-1-(2-propen-1-yl)- [ACD/Index Name]
(3R)-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one
1-Allyl-3-[2-(3,4-dimethoxy-phenyl)-2-oxo-ethyl]-3-hydroxy-1,3-dihydro-indol-2-one
3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(prop-2-en-1-yl)-1,3-dihydro-2H-indol-2-one
3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one
434295-50-8 [RN]
AC1MFSCB
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 04819127 [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: 616.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 96.2±3.0 kJ/mol
    Flash Point: 326.9±31.5 °C
    Index of Refraction: 1.594
    Molar Refractivity: 100.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.01
    ACD/LogD (pH 5.5): 2.35
    ACD/BCF (pH 5.5): 35.65
    ACD/KOC (pH 5.5): 449.34
    ACD/LogD (pH 7.4): 2.35
    ACD/BCF (pH 7.4): 35.64
    ACD/KOC (pH 7.4): 449.26
    Polar Surface Area: 76 Å2
    Polarizability: 39.8±0.5 10-24cm3
    Surface Tension: 49.2±3.0 dyne/cm
    Molar Volume: 295.7±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) =  1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.85E-013  (Modified Grain method)
    Subcooled liquid VP: 3.77E-011 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):  123.5
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  530.58 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.87E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.116E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -12.620  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.490
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8695
   Biowin2 (Non-Linear Model)     :   0.9429
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9822  (months      )
   Biowin4 (Primary Survey Model) :   3.5017  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4973
   Biowin6 (MITI Non-Linear Model):   0.1835
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0976
 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):  5.03E-009 Pa (3.77E-011 mm Hg)
  Log Koa (Koawin est  ): 14.490
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  597 
       Octanol/air (Koa) model:  75.9 
   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 =  66.5129 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.930 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  55.81
      Log Koc:  1.747 

 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 = -0.102 (BCF = 0.7908)
       log Kow used: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.912E+011  hours   (7.966E+009 days)
    Half-Life from Model Lake : 2.086E+012  hours   (8.69E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       0.00154         3.3          1000       
   Water     26.1            1.44e+003    1000       
   Soil      73.8            2.88e+003    1000       
   Sediment  0.0894          1.3e+004     0          
     Persistence Time: 1.76e+003 hr

    Click to predict properties on the Chemicalize site


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