ChemSpider 2D Image | 1-Allylindoline-2,3-dione | C11H9NO2

1-Allylindoline-2,3-dione

  • Molecular FormulaC11H9NO2
  • Average mass187.195 Da
  • Monoisotopic mass187.063324 Da
  • ChemSpider ID1362587

More details:

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

1-(prop-2-en-1-yl)-2,3-dihydro-1H-indole-2,3-dione
1-(Prop-2-en-1-yl)indole-2,3-dione
1-Allyl-1H-indol-2,3-dion [German] [ACD/IUPAC Name]
1-Allyl-1H-indole-2,3-dione [ACD/IUPAC Name]
1-Allyl-1H-indole-2,3-dione [French] [ACD/IUPAC Name]
1-Allylindoline-2,3-dione
1H-Indole-2,3-dione, 1-(2-propen-1-yl)- [ACD/Index Name]
830-74-0 [RN]
[830-74-0] [RN]
1-(prop-2-en-1-yl)-1H-indole-2,3-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-357/04340008 [DBID]
MFCD00224218 [DBID]
ZINC02026703 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 321.7±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.4±3.0 kJ/mol
    Flash Point: 146.4±18.3 °C
    Index of Refraction: 1.592
    Molar Refractivity: 51.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.41
    ACD/LogD (pH 5.5): 1.31
    ACD/BCF (pH 5.5): 5.87
    ACD/KOC (pH 5.5): 123.50
    ACD/LogD (pH 7.4): 1.31
    ACD/BCF (pH 7.4): 5.87
    ACD/KOC (pH 7.4): 123.50
    Polar Surface Area: 37 Å2
    Polarizability: 20.3±0.5 10-24cm3
    Surface Tension: 47.5±3.0 dyne/cm
    Molar Volume: 151.8±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) =  1.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000111 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):  5554
       log Kow used: 1.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3270.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.94E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.790E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.13  (KowWin est)
  Log Kaw used:  -7.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.745
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8686
   Biowin2 (Non-Linear Model)     :   0.9544
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7313  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7831  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3827
   Biowin6 (MITI Non-Linear Model):   0.2695
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3081
 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):  0.0148 Pa (0.000111 mm Hg)
  Log Koa (Koawin est  ): 8.745
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000203 
       Octanol/air (Koa) model:  0.000136 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00727 
       Mackay model           :  0.016 
       Octanol/air (Koa) model:  0.0108 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.4482 E-12 cm3/molecule-sec
      Half-Life =     0.258 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.097 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0116 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.166 (BCF = 1.467)
       log Kow used: 1.13 (estimated)

 Volatilization from Water:
    Henry LC:  5.94E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.349E+006  hours   (5.619E+004 days)
    Half-Life from Model Lake : 1.471E+007  hours   (6.13E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.00741         4.88         1000       
   Water     39.2            900          1000       
   Soil      60.7            1.8e+003     1000       
   Sediment  0.0854          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

    Click to predict properties on the Chemicalize site


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