ChemSpider 2D Image | (3E)-5-Chloro-3-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)-1,3-dihydro-2H-indol-2-one | C16H9ClN2O2

(3E)-5-Chloro-3-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)-1,3-dihydro-2H-indol-2-one

  • Molecular FormulaC16H9ClN2O2
  • Average mass296.708 Da
  • Monoisotopic mass296.035248 Da
  • ChemSpider ID4558216

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E)-5-Chlor-3-(2-oxo-1,2-dihydro-3H-indol-3-yliden)-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
(3E)-5-Chloro-3-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
(3E)-5-Chloro-3-(2-oxo-1,2-dihydro-3H-indol-3-ylidène)-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
2H-Indol-2-one, 5-chloro-3-(1,2-dihydro-2-oxo-3H-indol-3-ylidene)-1,3-dihydro-, (3E)- [ACD/Index Name]
5-chloro-[3,3'-biindolinylidene]-2,2'-dione
5-chloro-3,3'-biindole-2,2'(1H,1'H)-dione
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL515154/
noname

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

Density: 1.5±0.1 g/cm3
Boiling Point: 600.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.4±3.0 kJ/mol
Flash Point: 316.9±31.5 °C
Index of Refraction: 1.712
Molar Refractivity: 77.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.24
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 36.94
ACD/KOC (pH 5.5): 460.89
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 36.89
ACD/KOC (pH 7.4): 460.34
Polar Surface Area: 58 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 65.0±3.0 dyne/cm
Molar Volume: 197.0±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.53E-012  (Modified Grain method)
    Subcooled liquid VP: 1.58E-009 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):  54.74
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  524.85 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.084E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -11.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.123
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9152
   Biowin2 (Non-Linear Model)     :   0.9109
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2619  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7299  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1352
   Biowin6 (MITI Non-Linear Model):   0.0129
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9166
 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):  2.11E-007 Pa (1.58E-009 mm Hg)
  Log Koa (Koawin est  ): 14.123
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.2 
       Octanol/air (Koa) model:  32.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.2313 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.422 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.925830 E-17 cm3/molecule-sec
      Half-Life =     1.238 Days (at 7E11 mol/cm3)
      Half-Life =     29.707 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1899
      Log Koc:  3.279 

 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 = 1.437 (BCF = 27.34)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.086E+009  hours   (3.786E+008 days)
    Half-Life from Model Lake : 9.912E+010  hours   (4.13E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  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       0.000762        2.6          1000       
   Water     13.9            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.197           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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