ChemSpider 2D Image | 3-[2-(3,4-Dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-propyl-1,3-dihydro-2H-indol-2-one | C21H23NO5

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

  • Molecular FormulaC21H23NO5
  • Average mass369.411 Da
  • Monoisotopic mass369.157623 Da
  • ChemSpider ID2213380

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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-propyl- [ACD/Index Name]
3-[2-(3,4-Dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-propyl-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
3-[2-(3,4-Dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-propyl-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
3-[2-(3,4-Diméthoxyphényl)-2-oxoéthyl]-3-hydroxy-1-propyl-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
(3S)-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one
3-[2-(3,4-Dimethoxy-phenyl)-2-oxo-ethyl]-3-hydroxy-1-propyl-1,3-dihydro-indol-2-one
3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one
692282-49-8 [RN]
AC1MGQW4
AGN-PC-0K084M
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 05331057 [DBID]
NCGC00100481-01 [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: 613.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.8±3.0 kJ/mol
    Flash Point: 325.0±31.5 °C
    Index of Refraction: 1.584
    Molar Refractivity: 100.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.23
    ACD/LogD (pH 5.5): 2.40
    ACD/BCF (pH 5.5): 39.24
    ACD/KOC (pH 5.5): 481.27
    ACD/LogD (pH 7.4): 2.40
    ACD/BCF (pH 7.4): 39.23
    ACD/KOC (pH 7.4): 481.19
    Polar Surface Area: 76 Å2
    Polarizability: 39.9±0.5 10-24cm3
    Surface Tension: 48.7±3.0 dyne/cm
    Molar Volume: 300.6±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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-013  (Modified Grain method)
    Subcooled liquid VP: 3.55E-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):  91.77
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  515.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.88E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.404E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -12.492  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.492
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8685
   Biowin2 (Non-Linear Model)     :   0.9413
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9777  (months      )
   Biowin4 (Primary Survey Model) :   3.4988  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5226
   Biowin6 (MITI Non-Linear Model):   0.2337
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9306
 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):  4.73E-009 Pa (3.55E-011 mm Hg)
  Log Koa (Koawin est  ): 14.492
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  634 
       Octanol/air (Koa) model:  76.2 
   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 =  42.4097 E-12 cm3/molecule-sec
      Half-Life =     0.252 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.026 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    :  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 = 0.003 (BCF = 1.007)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  7.88E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.428E+011  hours   (5.95E+009 days)
    Half-Life from Model Lake : 1.558E+012  hours   (6.491E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  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       0.00207         6.05         1000       
   Water     23.2            1.44e+003    1000       
   Soil      76.7            2.88e+003    1000       
   Sediment  0.0917          1.3e+004     0          
     Persistence Time: 1.88e+003 hr

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