ChemSpider 2D Image | 1-(3,4-Dimethoxybenzyl)-3-hydroxy-3-[2-(5-methyl-2-thienyl)-2-oxoethyl]-1,3-dihydro-2H-indol-2-one | C24H23NO5S

1-(3,4-Dimethoxybenzyl)-3-hydroxy-3-[2-(5-methyl-2-thienyl)-2-oxoethyl]-1,3-dihydro-2H-indol-2-one

  • Molecular FormulaC24H23NO5S
  • Average mass437.508 Da
  • Monoisotopic mass437.129700 Da
  • ChemSpider ID2228603

More details:

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

1-(3,4-Dimethoxybenzyl)-3-hydroxy-3-[2-(5-methyl-2-thienyl)-2-oxoethyl]-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
1-(3,4-Dimethoxybenzyl)-3-hydroxy-3-[2-(5-methyl-2-thienyl)-2-oxoethyl]-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
1-(3,4-Diméthoxybenzyl)-3-hydroxy-3-[2-(5-méthyl-2-thiényl)-2-oxoéthyl]-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
2H-Indol-2-one, 1-[(3,4-dimethoxyphenyl)methyl]-1,3-dihydro-3-hydroxy-3-[2-(5-methyl-2-thienyl)-2-oxoethyl]- [ACD/Index Name]
(3R)-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one
1-(3,4-dimethoxybenzyl)-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1,3-dihydro-2H-indol-2-one
1-(3,4-Dimethoxy-benzyl)-3-hydroxy-3-[2-(5-methyl-thiophen-2-yl)-2-oxo-ethyl]-1,3-dihydro-indol-2-one
1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one
701970-14-1 [RN]
AC1MG5I2
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 701.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 107.8±3.0 kJ/mol
    Flash Point: 378.1±32.9 °C
    Index of Refraction: 1.640
    Molar Refractivity: 119.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.64
    ACD/LogD (pH 5.5): 3.24
    ACD/BCF (pH 5.5): 171.35
    ACD/KOC (pH 5.5): 1382.35
    ACD/LogD (pH 7.4): 3.24
    ACD/BCF (pH 7.4): 171.31
    ACD/KOC (pH 7.4): 1382.03
    Polar Surface Area: 104 Å2
    Polarizability: 47.2±0.5 10-24cm3
    Surface Tension: 57.6±3.0 dyne/cm
    Molar Volume: 330.5±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.46E-016  (Modified Grain method)
    Subcooled liquid VP: 1.29E-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):  4.045
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.81 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.924E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -14.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.152
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8908
   Biowin2 (Non-Linear Model)     :   0.9157
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7524  (months      )
   Biowin4 (Primary Survey Model) :   3.3320  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2229
   Biowin6 (MITI Non-Linear Model):   0.0264
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4730
 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):  1.72E-011 Pa (1.29E-013 mm Hg)
  Log Koa (Koawin est  ): 17.152
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74E+005 
       Octanol/air (Koa) model:  3.48E+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 =  92.2928 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.391 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    :  579.5
      Log Koc:  2.763 

 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 = 0.845 (BCF = 6.995)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.643E+012  hours   (2.351E+011 days)
    Half-Life from Model Lake : 6.157E+013  hours   (2.565E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       0.0112          2.78         1000       
   Water     11              1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  0.35            1.3e+004     0          
     Persistence Time: 2.46e+003 hr

    Click to predict properties on the Chemicalize site


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