ChemSpider 2D Image | 1-(1,3-Benzodioxol-5-ylmethyl)-3-hydroxy-3-{2-[4-(2-methyl-2-propanyl)phenyl]-2-oxoethyl}-1,3-dihydro-2H-indol-2-one | C28H27NO5

1-(1,3-Benzodioxol-5-ylmethyl)-3-hydroxy-3-{2-[4-(2-methyl-2-propanyl)phenyl]-2-oxoethyl}-1,3-dihydro-2H-indol-2-one

  • Molecular FormulaC28H27NO5
  • Average mass457.518 Da
  • Monoisotopic mass457.188934 Da
  • ChemSpider ID2188471

More details:

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

1-(1,3-Benzodioxol-5-ylmethyl)-3-hydroxy-3-{2-[4-(2-methyl-2-propanyl)phenyl]-2-oxoethyl}-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-ylmethyl)-3-hydroxy-3-{2-[4-(2-methyl-2-propanyl)phenyl]-2-oxoethyl}-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-ylméthyl)-3-hydroxy-3-{2-[4-(2-méthyl-2-propanyl)phényl]-2-oxoéthyl}-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
2H-Indol-2-one, 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[4-(1,1-dimethylethyl)phenyl]-2-oxoethyl]-1,3-dihydro-3-hydroxy- [ACD/Index Name]
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1,3-dihydro-2H-indol-2-one
1-(1,3-BENZODIOXOL-5-YLMETHYL)-3-[2-(4-TERT-BUTYLPHENYL)-2-OXOETHYL]-3-HYDROXYINDOL-2-ONE
1-(2H-1,3-benzodioxol-5-ylmethyl)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-2,3-dihydro-1H-indol-2-one
1-Benzo[1,3]dioxol-5-ylmethyl-3-[2-(4-tert-butyl-phenyl)-2-oxo-ethyl]-3-hydroxy-1,3-dihydro-indol-2-one

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

Density: 1.3±0.1 g/cm3
Boiling Point: 702.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.9±3.0 kJ/mol
Flash Point: 378.6±32.9 °C
Index of Refraction: 1.635
Molar Refractivity: 127.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.41
ACD/LogD (pH 5.5): 4.43
ACD/BCF (pH 5.5): 1362.34
ACD/KOC (pH 5.5): 6097.06
ACD/LogD (pH 7.4): 4.43
ACD/BCF (pH 7.4): 1362.05
ACD/KOC (pH 7.4): 6095.76
Polar Surface Area: 76 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 56.6±3.0 dyne/cm
Molar Volume: 354.7±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-016  (Modified Grain method)
    Subcooled liquid VP: 5.32E-014 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):  0.9783
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72.144 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.97E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.446E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -11.692  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.362
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3159
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6698  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0445  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0624
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5974
 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):  7.09E-012 Pa (5.32E-014 mm Hg)
  Log Koa (Koawin est  ): 15.362
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.23E+005 
       Octanol/air (Koa) model:  565 
   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 = 299.7904 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.688 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 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    :  98.47
      Log Koc:  1.993 

 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 = 1.287 (BCF = 19.35)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  4.97E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.52E+010  hours   (1.05E+009 days)
    Half-Life from Model Lake : 2.749E+011  hours   (1.145E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       0.00701         0.659        1000       
   Water     7.02            4.32e+003    1000       
   Soil      91.7            8.64e+003    1000       
   Sediment  1.23            3.89e+004    0          
     Persistence Time: 4.35e+003 hr

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