ChemSpider 2D Image | NS309 | C8H4Cl2N2O2

NS309

  • Molecular FormulaC8H4Cl2N2O2
  • Average mass231.036 Da
  • Monoisotopic mass229.964981 Da
  • ChemSpider ID9811946

More details:






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

(3E)-6,7-Dichlor-3-(hydroxyimino)-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
(3E)-6,7-Dichloro-3-(hydroxyimino)-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
(3E)-6,7-Dichloro-3-(hydroxyimino)-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
18711-16-5 [RN]
1H-Indole-2,3-dione, 6,7-dichloro-, 3-oxime
1H-Indole-2,3-dione, 6,7-dichloro-, 3-oxime, (3E)- [ACD/Index Name]
3-Oxime-6,7-dichloro-1H-indole-2,3-dione
6,7-Dichloro-1H-indole-2,3-dione 3-oxime
6,7-Dichloro-3-(hydroxyimino)-1,3-dihydro-2H-indol-2-one
MFCD06798346
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-34267]
    • Safety:

      20/21/22 Novochemy [NC-34267]
      20/21/36/37/39 Novochemy [NC-34267]
      GHS07; GHS09 Novochemy [NC-34267]
      H304; H332; H403 Novochemy [NC-34267]
      P301+P310; P337+P313 Novochemy [NC-34267]
      R22 Novochemy [NC-34267]
      Warning Novochemy [NC-34267]
    • Bio Activity:

      Biochemicals & small molecules/Agonists & activators Hello Bio HB1049
      Ca2+-Activated Potassium Channels Tocris Bioscience 3895
      Ion Channels Tocris Bioscience 3895
      Ion channels/Voltage-gated ion channel/Potassium Channels/Calcium activated (K<sub>Ca</sub>) Hello Bio HB1049
      Membrane Transporter/Ion Channel MedChem Express HY-15416
      Membrane Transporter/Ion Channel; MedChem Express HY-15416
      NS309 is a positive modulator of small- and intermediate- conductance Ca2+-activated K+ channels (KCa2 and KCa3.1 channels); increases Ca2+ sensitivity. MedChem Express http://www.medchemexpress.com/Atrasentan.html, HY-15416
      NS309 is a positive modulator of small- and intermediate- conductance Ca2+-activated K+ channels (KCa2 and KCa3.1 channels); increases Ca2+ sensitivity. Displays no activity at BK channels.;IC50 value: Ca2+-activated K+ channel;Target: MedChem Express HY-15416
      Positive modulator of KCa2 and KCa3.1 channels Tocris Bioscience 3895
      Positive modulator of small- and intermediate- conductance Ca2+-activated K+ channels (KCa2 and KCa3.1 channels); increases Ca2+ sensitivity. Displays no activity at BK channels. Tocris Bioscience 3895
      Potassium Channels Tocris Bioscience 3895
      Potassiun Channel MedChem Express HY-15416
      Potent and selective K<sub>Ca</sub>3.1 channel and K<sub>Ca</sub>2 channel subfamily activator (EC<sub>50</sub> = 0.3 &micro;M for K<sub>Ca</sub>2.3). Exhibits little or no activity at K<sub>Ca</sub>1.1 channels. Displays >1000 fold higher potency than 1-EBIO. Hello Bio HB1049
      Potent, selective K<sub>Ca</sub>3.1 / K<sub>Ca</sub>2 channel subfamily activator Hello Bio HB1049

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.742
Molar Refractivity: 51.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.66
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 71.67
ACD/KOC (pH 5.5): 739.68
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 51.31
ACD/KOC (pH 7.4): 529.52
Polar Surface Area: 62 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 66.2±7.0 dyne/cm
Molar Volume: 127.0±7.0 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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-008  (Modified Grain method)
    Subcooled liquid VP: 3.52E-007 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):  497.4
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6187.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.25E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.556E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -9.528  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.618
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4148
   Biowin2 (Non-Linear Model)     :   0.0184
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3422  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3132  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0394
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6597
 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):  4.69E-005 Pa (3.52E-007 mm Hg)
  Log Koa (Koawin est  ): 11.618
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0639 
       Octanol/air (Koa) model:  0.102 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.698 
       Mackay model           :  0.836 
       Octanol/air (Koa) model:  0.891 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.5333 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.131 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.813579 E-17 cm3/molecule-sec
      Half-Life =     1.409 Days (at 7E11 mol/cm3)
      Half-Life =     33.806 Hrs
   Fraction sorbed to airborne particulates (phi): 0.767 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5329
      Log Koc:  3.727 

 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 = 0.906 (BCF = 8.051)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  7.25E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.227E+008  hours   (5.115E+006 days)
    Half-Life from Model Lake : 1.339E+009  hours   (5.58E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       0.000261        2.12         1000       
   Water     21.5            900          1000       
   Soil      78.4            1.8e+003     1000       
   Sediment  0.0926          8.1e+003     0          
     Persistence Time: 1.46e+003 hr




                    

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