ChemSpider 2D Image | 3-Hydroxy-3-[2-(8-methoxy-2-oxo-2H-chromen-3-yl)-2-oxoethyl]-1-(2-methylbenzyl)-1,3-dihydro-2H-indol-2-one | C28H23NO6

3-Hydroxy-3-[2-(8-methoxy-2-oxo-2H-chromen-3-yl)-2-oxoethyl]-1-(2-methylbenzyl)-1,3-dihydro-2H-indol-2-one

  • Molecular FormulaC28H23NO6
  • Average mass469.485 Da
  • Monoisotopic mass469.152527 Da
  • ChemSpider ID2980318

More details:

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

2H-Indol-2-one, 1,3-dihydro-3-hydroxy-3-[2-(8-methoxy-2-oxo-2H-1-benzopyran-3-yl)-2-oxoethyl]-1-[(2-methylphenyl)methyl]- [ACD/Index Name]
3-Hydroxy-3-[2-(8-methoxy-2-oxo-2H-chromen-3-yl)-2-oxoethyl]-1-(2-methylbenzyl)-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
3-Hydroxy-3-[2-(8-methoxy-2-oxo-2H-chromen-3-yl)-2-oxoethyl]-1-(2-methylbenzyl)-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
3-Hydroxy-3-[2-(8-méthoxy-2-oxo-2H-chromén-3-yl)-2-oxoéthyl]-1-(2-méthylbenzyl)-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
3-Hydroxy-3-[2-(8-methoxy-2-oxo-2H-chromen-3-yl)-2-oxo-ethyl]-1-(2-methyl-benzyl)-1,3-dihydro-indol-2-one
3-HYDROXY-3-[2-(8-METHOXY-2-OXOCHROMEN-3-YL)-2-OXOETHYL]-1-[(2-METHYLPHENYL)METHYL]INDOL-2-ONE

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 799.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 121.9±3.0 kJ/mol
Flash Point: 437.4±32.9 °C
Index of Refraction: 1.662
Molar Refractivity: 126.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.15
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 288.24
ACD/KOC (pH 5.5): 2005.84
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 288.16
ACD/KOC (pH 7.4): 2005.30
Polar Surface Area: 93 Å2
Polarizability: 50.2±0.5 10-24cm3
Surface Tension: 63.2±3.0 dyne/cm
Molar Volume: 342.4±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  683.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.98E-019  (Modified Grain method)
    Subcooled liquid VP: 3.31E-016 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):  4.3
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0231 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ketones
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.281E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -16.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.913
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9178
   Biowin2 (Non-Linear Model)     :   0.9773
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8801  (months      )
   Biowin4 (Primary Survey Model) :   3.4377  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2985
   Biowin6 (MITI Non-Linear Model):   0.0407
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6640
 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):  4.41E-014 Pa (3.31E-016 mm Hg)
  Log Koa (Koawin est  ): 18.913
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.8E+007 
       Octanol/air (Koa) model:  2.01E+006 
   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 =  70.9874 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.808 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  1382
      Log Koc:  3.140 

 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 = 1.479 (BCF = 30.1)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.28E+014  hours   (2.617E+013 days)
    Half-Life from Model Lake : 6.851E+015  hours   (2.855E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       0.0342          2.83         1000       
   Water     13.8            1.44e+003    1000       
   Soil      85.9            2.88e+003    1000       
   Sediment  0.235           1.3e+004     0          
     Persistence Time: 2e+003 hr

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