ChemSpider 2D Image | 1-[2-(2-Naphthyloxy)ethyl]-1H-indole-2,3-dione | C20H15NO3

1-[2-(2-Naphthyloxy)ethyl]-1H-indole-2,3-dione

  • Molecular FormulaC20H15NO3
  • Average mass317.338 Da
  • Monoisotopic mass317.105194 Da
  • ChemSpider ID1604195

More details:

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

1-[2-(2-Naphthyloxy)ethyl]-1H-indol-2,3-dion [German] [ACD/IUPAC Name]
1-[2-(2-Naphthyloxy)ethyl]-1H-indole-2,3-dione [ACD/IUPAC Name]
1-[2-(2-Naphtyloxy)éthyl]-1H-indole-2,3-dione [French] [ACD/IUPAC Name]
1-[2-(Naphthalen-2-yloxy)-ethyl]-1H-indole-2,3-dione
1H-Indole-2,3-dione, 1-[2-(2-naphthalenyloxy)ethyl]- [ACD/Index Name]
1-(2-(2-naphthyloxy)ethyl)benzo[d]azolidine-2,3-dione
1-(2-(naphthalen-2-yloxy)ethyl)indoline-2,3-dione
1-(2-naphthalen-2-yloxyethyl)indole-2,3-dione
1-[2-(naphthalen-2-yloxy)ethyl]-1H-indole-2,3-dione
1-[2-(naphthalen-2-yloxy)ethyl]-2,3-dihydro-1H-indole-2,3-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 08977354 [DBID]
ZINC02700378 [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: 537.8±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.5±3.0 kJ/mol
    Flash Point: 279.1±30.7 °C
    Index of Refraction: 1.674
    Molar Refractivity: 91.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.73
    ACD/LogD (pH 5.5): 3.68
    ACD/BCF (pH 5.5): 369.65
    ACD/KOC (pH 5.5): 2396.79
    ACD/LogD (pH 7.4): 3.68
    ACD/BCF (pH 7.4): 369.65
    ACD/KOC (pH 7.4): 2396.79
    Polar Surface Area: 47 Å2
    Polarizability: 36.1±0.5 10-24cm3
    Surface Tension: 57.5±3.0 dyne/cm
    Molar Volume: 242.7±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-010  (Modified Grain method)
    Subcooled liquid VP: 1.57E-008 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):  18.4
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8938 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.54E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.177E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -10.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.174
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9385
   Biowin2 (Non-Linear Model)     :   0.9690
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3855  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6724  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2791
   Biowin6 (MITI Non-Linear Model):   0.0956
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5515
 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):  2.09E-006 Pa (1.57E-008 mm Hg)
  Log Koa (Koawin est  ): 14.174
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43 
       Octanol/air (Koa) model:  36.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 231.7295 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.554 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  831.7
      Log Koc:  2.920 

 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 = 1.755 (BCF = 56.84)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.54E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.106E+009  hours   (1.711E+008 days)
    Half-Life from Model Lake :  4.48E+010  hours   (1.866E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               7.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  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       0.000157        1.11         1000       
   Water     12.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.429           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

    Click to predict properties on the Chemicalize site


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