ChemSpider 2D Image | (3Z)-7-Chloro-3-(3-oxo-1,3-dihydro-2H-indol-2-ylidene)-1,3-dihydro-2H-indol-2-one | C16H9ClN2O2

(3Z)-7-Chloro-3-(3-oxo-1,3-dihydro-2H-indol-2-ylidene)-1,3-dihydro-2H-indol-2-one

  • Molecular FormulaC16H9ClN2O2
  • Average mass296.708 Da
  • Monoisotopic mass296.035248 Da
  • ChemSpider ID10021611
  • Double-bond stereo - Double-bond stereo


More details:






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

(3Z)-7-Chlor-3-(3-oxo-1,3-dihydro-2H-indol-2-yliden)-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
(3Z)-7-Chloro-3-(3-oxo-1,3-dihydro-2H-indol-2-ylidene)-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
(3Z)-7-Chloro-3-(3-oxo-1,3-dihydro-2H-indol-2-ylidène)-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
2H-Indol-2-one, 7-chloro-3-(1,3-dihydro-3-oxo-2H-indol-2-ylidene)-1,3-dihydro-, (3Z)- [ACD/Index Name]
7-chloroindirubin
CHEMBL243777

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 518.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.0±3.0 kJ/mol
Flash Point: 267.1±30.1 °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: 3.00
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 139.18
ACD/KOC (pH 5.5): 1191.15
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 138.47
ACD/KOC (pH 7.4): 1185.10
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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-010  (Modified Grain method)
    Subcooled liquid VP: 1.77E-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):  96.44
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1145.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.87E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.599E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -12.620  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.110
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4781
   Biowin2 (Non-Linear Model)     :   0.0614
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1586  (months      )
   Biowin4 (Primary Survey Model) :   3.3939  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0314
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0184
 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):  2.36E-006 Pa (1.77E-008 mm Hg)
  Log Koa (Koawin est  ): 15.110
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.27 
       Octanol/air (Koa) model:  316 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.1934 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.663 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): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  533.1
      Log Koc:  2.727 

 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 = 0.375 (BCF = 2.372)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.718E+011  hours   (7.159E+009 days)
    Half-Life from Model Lake : 1.874E+012  hours   (7.809E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  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       2.45e-006       2.99         1000       
   Water     14.8            1.44e+003    1000       
   Soil      85.1            2.88e+003    1000       
   Sediment  0.124           1.3e+004     0          
     Persistence Time: 2.36e+003 hr




                    

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