ChemSpider 2D Image | 1-(4-Methoxybenzyl)-1H-indole-2,3-dione | C16H13NO3

1-(4-Methoxybenzyl)-1H-indole-2,3-dione

  • Molecular FormulaC16H13NO3
  • Average mass267.279 Da
  • Monoisotopic mass267.089539 Da
  • ChemSpider ID1543786

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

1-(4-Methoxybenzyl)-1H-indol-2,3-dion [German] [ACD/IUPAC Name]
1-(4-Methoxybenzyl)-1H-indole-2,3-dione [ACD/IUPAC Name]
1-(4-Methoxy-benzyl)-1H-indole-2,3-dione
1-(4-Méthoxybenzyl)-1H-indole-2,3-dione [French] [ACD/IUPAC Name]
1H-Indole-2,3-dione, 1-[(4-methoxyphenyl)methyl]- [ACD/Index Name]
1-(4-methoxybenzyl)indoline-2,3-dione
1-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-indole-2,3-dione
1-[(4-methoxyphenyl)methyl]benzo[d]azoline-2,3-dione
1-[(4-methoxyphenyl)methyl]indole-2,3-dione
1H-indole-2,3-dione, 1-[(4-methoxyphenyl)methyl]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 08977330 [DBID]
ZINC02454178 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 453.0±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.2±3.0 kJ/mol
    Flash Point: 227.8±29.3 °C
    Index of Refraction: 1.636
    Molar Refractivity: 73.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.27
    ACD/LogD (pH 5.5): 2.78
    ACD/BCF (pH 5.5): 75.85
    ACD/KOC (pH 5.5): 771.42
    ACD/LogD (pH 7.4): 2.78
    ACD/BCF (pH 7.4): 75.85
    ACD/KOC (pH 7.4): 771.42
    Polar Surface Area: 47 Å2
    Polarizability: 29.1±0.5 10-24cm3
    Surface Tension: 56.5±3.0 dyne/cm
    Molar Volume: 204.9±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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-008  (Modified Grain method)
    Subcooled liquid VP: 9.35E-007 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):  324.3
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  92.486 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.256E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -10.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.124
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9624
   Biowin2 (Non-Linear Model)     :   0.9845
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4962  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7447  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2493
   Biowin6 (MITI Non-Linear Model):   0.1066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4041
 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):  0.000125 Pa (9.35E-007 mm Hg)
  Log Koa (Koawin est  ): 12.124
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0241 
       Octanol/air (Koa) model:  0.327 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.465 
       Mackay model           :  0.658 
       Octanol/air (Koa) model:  0.963 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.1765 E-12 cm3/molecule-sec
      Half-Life =     0.254 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.043 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.562 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  68.9
      Log Koc:  1.838 

 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 = 0.892 (BCF = 7.806)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.432E+008  hours   (1.846E+007 days)
    Half-Life from Model Lake : 4.834E+009  hours   (2.014E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  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       4.4e-005        6.09         1000       
   Water     21.8            900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  0.0916          8.1e+003     0          
     Persistence Time: 1.46e+003 hr

    Click to predict properties on the Chemicalize site


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