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ChemSpider 2D Image | 1-Dodecyl-1H-indole-2,3-dione | C20H29NO2

1-Dodecyl-1H-indole-2,3-dione

  • Molecular FormulaC20H29NO2
  • Average mass315.450 Da
  • Monoisotopic mass315.219818 Da
  • ChemSpider ID1461768

More details:

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

1-Dodecyl-1H-indol-2,3-dion [German] [ACD/IUPAC Name]
1-Dodecyl-1H-indole-2,3-dione [ACD/IUPAC Name]
1-Dodécyl-1H-indole-2,3-dione [French] [ACD/IUPAC Name]
1H-Indole-2,3-dione, 1-dodecyl- [ACD/Index Name]
1-dodecylindole-2,3-dione
201990-39-8 [RN]
Isatin-based compound, 62

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

BAS 00355228 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 440.5±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.8±3.0 kJ/mol
    Flash Point: 173.5±16.4 °C
    Index of Refraction: 1.523
    Molar Refractivity: 93.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 6.43
    ACD/LogD (pH 5.5): 6.59
    ACD/BCF (pH 5.5): 60197.40
    ACD/KOC (pH 5.5): 91791.69
    ACD/LogD (pH 7.4): 6.59
    ACD/BCF (pH 7.4): 60197.40
    ACD/KOC (pH 7.4): 91791.69
    Polar Surface Area: 37 Å2
    Polarizability: 37.0±0.5 10-24cm3
    Surface Tension: 40.5±3.0 dyne/cm
    Molar Volume: 305.2±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) =  5.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.71E-009  (Modified Grain method)
    Subcooled liquid VP: 3.01E-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):  0.1401
       log Kow used: 5.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.078206 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.692E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.68  (KowWin est)
  Log Kaw used:  -6.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.060
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9159
   Biowin2 (Non-Linear Model)     :   0.9554
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7462  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8671  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4771
   Biowin6 (MITI Non-Linear Model):   0.3844
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2249
 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):  4.01E-005 Pa (3.01E-007 mm Hg)
  Log Koa (Koawin est  ): 12.060
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0748 
       Octanol/air (Koa) model:  0.282 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.73 
       Mackay model           :  0.857 
       Octanol/air (Koa) model:  0.958 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.0625 E-12 cm3/molecule-sec
      Half-Life =     0.356 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.270 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.793 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2022
      Log Koc:  3.306 

 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 = 2.675 (BCF = 472.9)
       log Kow used: 5.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.02E+005  hours   (4248 days)
    Half-Life from Model Lake : 1.112E+006  hours   (4.635E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              90.17  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.41  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       0.0804          8.54         1000       
   Water     5.17            900          1000       
   Soil      48.9            1.8e+003     1000       
   Sediment  45.9            8.1e+003     0          
     Persistence Time: 2.49e+003 hr

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