ChemSpider 2D Image | 5-Chloro-3-hydroxy-3-[2-oxo-2-(2-oxo-2H-chromen-3-yl)ethyl]-1,3-dihydro-2H-indol-2-one | C19H12ClNO5

5-Chloro-3-hydroxy-3-[2-oxo-2-(2-oxo-2H-chromen-3-yl)ethyl]-1,3-dihydro-2H-indol-2-one

  • Molecular FormulaC19H12ClNO5
  • Average mass369.755 Da
  • Monoisotopic mass369.040405 Da
  • ChemSpider ID2200833

More details:

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

2H-Indol-2-one, 5-chloro-1,3-dihydro-3-hydroxy-3-[2-oxo-2-(2-oxo-2H-1-benzopyran-3-yl)ethyl]- [ACD/Index Name]
5-Chlor-3-hydroxy-3-[2-oxo-2-(2-oxo-2H-chromen-3-yl)ethyl]-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
5-Chloro-3-hydroxy-3-[2-oxo-2-(2-oxo-2H-chromen-3-yl)ethyl]-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
5-Chloro-3-hydroxy-3-[2-oxo-2-(2-oxo-2H-chromén-3-yl)éthyl]-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
356099-56-4 [RN]
5-Chloro-3-hydroxy-3-[2-oxo-2-(2-oxo-2H-chromen-3-yl)-ethyl]-1,3-dihydro-indol-2-one
5-chloro-3-hydroxy-3-[2-oxo-2-(2-oxochromen-3-yl)ethyl]-1H-indol-2-one

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 707.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 108.7±3.0 kJ/mol
    Flash Point: 381.9±32.9 °C
    Index of Refraction: 1.677
    Molar Refractivity: 90.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.99
    ACD/LogD (pH 5.5): 2.35
    ACD/BCF (pH 5.5): 35.72
    ACD/KOC (pH 5.5): 450.01
    ACD/LogD (pH 7.4): 2.35
    ACD/BCF (pH 7.4): 35.71
    ACD/KOC (pH 7.4): 449.82
    Polar Surface Area: 93 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 68.9±3.0 dyne/cm
    Molar Volume: 240.8±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) =  0.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.93E-016  (Modified Grain method)
    Subcooled liquid VP: 1.74E-013 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):  4475
       log Kow used: 0.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2176 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.360E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.02  (KowWin est)
  Log Kaw used:  -14.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.383
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6674
   Biowin2 (Non-Linear Model)     :   0.6224
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0603  (months      )
   Biowin4 (Primary Survey Model) :   3.4724  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3759
   Biowin6 (MITI Non-Linear Model):   0.0392
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9505
 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):  2.32E-011 Pa (1.74E-013 mm Hg)
  Log Koa (Koawin est  ): 14.383
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E+005 
       Octanol/air (Koa) model:  59.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.1488 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.124 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.390830 E-17 cm3/molecule-sec
      Half-Life =     0.479 Days (at 7E11 mol/cm3)
      Half-Life =     11.504 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  95.09
      Log Koc:  1.978 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.062E+013  hours   (4.425E+011 days)
    Half-Life from Model Lake : 1.159E+014  hours   (4.828E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.01            1.88         1000       
   Water     49.3            1.44e+003    1000       
   Soil      50.6            2.88e+003    1000       
   Sediment  0.0968          1.3e+004     0          
     Persistence Time: 1.12e+003 hr

    Click to predict properties on the Chemicalize site


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