ChemSpider 2D Image | 7-Chloro-2-oxindole | C8H6ClNO

7-Chloro-2-oxindole

  • Molecular FormulaC8H6ClNO
  • Average mass167.592 Da
  • Monoisotopic mass167.013794 Da
  • ChemSpider ID2961426

More details:

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

25369-33-9 [RN]
2H-Indol-2-one, 7-chloro-1,3-dihydro- [ACD/Index Name]
7-Chlor-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
7-Chloro-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
7-CHLORO-1,3-DIHYDRO-2H-INDOL-2-ONE [ACD/IUPAC Name]
7-Chloro-2-oxindole
7-Chloroindolin-2-one
MFCD06656001 [MDL number]
[25369-33-9] [RN]
129295-32-5 [RN]
More...

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

129295-32-5, 25369-33-9 [DBID]
ZINC04369030 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 341.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.5±3.0 kJ/mol
Flash Point: 160.0±27.9 °C
Index of Refraction: 1.602
Molar Refractivity: 42.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.35
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 9.68
ACD/KOC (pH 5.5): 176.71
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 9.68
ACD/KOC (pH 7.4): 176.71
Polar Surface Area: 29 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 123.0±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) =  1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.95E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000359 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):  6550
       log Kow used: 1.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18257 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.330E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.15  (KowWin est)
  Log Kaw used:  -6.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.431
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7665
   Biowin2 (Non-Linear Model)     :   0.8127
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6014  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7108  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3796
   Biowin6 (MITI Non-Linear Model):   0.1488
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0870
 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):  0.0479 Pa (0.000359 mm Hg)
  Log Koa (Koawin est  ): 7.431
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.27E-005 
       Octanol/air (Koa) model:  6.62E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00226 
       Mackay model           :  0.00499 
       Octanol/air (Koa) model:  0.000529 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.1423 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.912 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.927895 E-17 cm3/molecule-sec
      Half-Life =     1.235 Days (at 7E11 mol/cm3)
      Half-Life =     29.641 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00362 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  187.8
      Log Koc:  2.274 

 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 = 0.187 (BCF = 1.539)
       log Kow used: 1.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.922E+004  hours   (2467 days)
    Half-Life from Model Lake : 6.461E+005  hours   (2.692E+004 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       0.0993          3.39         1000       
   Water     41.9            900          1000       
   Soil      57.9            1.8e+003     1000       
   Sediment  0.0918          8.1e+003     0          
     Persistence Time: 849 hr

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