ChemSpider 2D Image | 1-(2,5-Dimethylbenzyl)-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]-1,3-dihydro-2H-indol-2-one | C28H29NO3

1-(2,5-Dimethylbenzyl)-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]-1,3-dihydro-2H-indol-2-one

  • Molecular FormulaC28H29NO3
  • Average mass427.535 Da
  • Monoisotopic mass427.214752 Da
  • ChemSpider ID2838037

More details:

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

1-(2,5-Dimethylbenzyl)-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
1-(2,5-Dimethylbenzyl)-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
1-(2,5-Diméthylbenzyl)-3-hydroxy-3-[2-oxo-2-(2,4,5-triméthylphényl)éthyl]-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
2H-Indol-2-one, 1-[(2,5-dimethylphenyl)methyl]-1,3-dihydro-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]- [ACD/Index Name]
1-(2,5-Dimethyl-benzyl)-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethyl-phenyl)-ethyl]-1,3-dihydro-indol-2-one

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

Density: 1.2±0.1 g/cm3
Boiling Point: 681.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.0±3.0 kJ/mol
Flash Point: 365.9±31.5 °C
Index of Refraction: 1.625
Molar Refractivity: 126.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.16
ACD/LogD (pH 5.5): 5.28
ACD/BCF (pH 5.5): 6010.28
ACD/KOC (pH 5.5): 17641.05
ACD/LogD (pH 7.4): 5.28
ACD/BCF (pH 7.4): 6009.37
ACD/KOC (pH 7.4): 17638.37
Polar Surface Area: 58 Å2
Polarizability: 50.2±0.5 10-24cm3
Surface Tension: 52.0±3.0 dyne/cm
Molar Volume: 358.2±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) =  5.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.12E-016  (Modified Grain method)
    Subcooled liquid VP: 2.09E-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):  0.02204
       log Kow used: 5.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27719 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.562E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.82  (KowWin est)
  Log Kaw used:  -11.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.981
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8504
   Biowin2 (Non-Linear Model)     :   0.5837
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5913  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9180  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0272
   Biowin6 (MITI Non-Linear Model):   0.0084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1570
 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):  2.79E-011 Pa (2.09E-013 mm Hg)
  Log Koa (Koawin est  ): 16.981
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E+005 
       Octanol/air (Koa) model:  2.35E+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 =  52.6321 E-12 cm3/molecule-sec
      Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.439 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    :  1.513E+004
      Log Koc:  4.180 

 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 = 2.942 (BCF = 875.5)
       log Kow used: 5.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.163E+009  hours   (2.985E+008 days)
    Half-Life from Model Lake : 7.815E+010  hours   (3.256E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              91.21  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.45  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       0.0203          4.88         1000       
   Water     1.83            4.32e+003    1000       
   Soil      53.7            8.64e+003    1000       
   Sediment  44.5            3.89e+004    0          
     Persistence Time: 8.93e+003 hr

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