ChemSpider 2D Image | NS1643 | C15H10F6N2O3

NS1643

  • Molecular FormulaC15H10F6N2O3
  • Average mass380.242 Da
  • Monoisotopic mass380.059570 Da
  • ChemSpider ID8353289

More details:

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

0I579CNG0I
1,3-bis(2-hydroxy-5-trifluoromethylphenyl)urea
1,3-Bis[2-hydroxy-5-(trifluormethyl)phenyl]harnstoff [German] [ACD/IUPAC Name]
1,3-Bis[2-hydroxy-5-(trifluoromethyl)phenyl]urea [ACD/IUPAC Name]
1,3-Bis[2-hydroxy-5-(trifluorométhyl)phényl]urée [French] [ACD/IUPAC Name]
448895-37-2 [RN]
MFCD08705418 [MDL number]
NS 1643
NS1643
NS-1643
More...

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

CCRIS 4693 [DBID]
N0663_SIGMA [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Biochemicals & small molecules/Agonists & activators Hello Bio HB1066
      Human ether-a-go-go related gene (hERG) KV11.1 channel activator (EC50 = 10.5 ?M). Exhibits different molecular mechanisms of action at KV11.1 (hERG1) and KV11.2 (hERG2) channels. Displays antiarrhyth mic activity in vitro. Tocris Bioscience 3062
      Human ether-a-go-go related gene (hERG) KV11.1 channel activator (EC50 = 10.5 ?M). Exhibits different molecular mechanisms of action at KV11.1 (hERG1) and KV11.2 (hERG2) channels. Displays antiarrhythmic activity in vitro. Tocris Bioscience 3062
      Human ether-a-go-go related gene (hERG) KV11.1 channel activator (EC50 = 10.5 muM). Exhibits different molecular mechanisms of action at KV11.1 (hERG1) and KV11.2 (hERG2) channels. Displays antiarrhythmic activity in vitro. Tocris Bioscience 3062
      Ion Channels Tocris Bioscience 3062
      Ion channels/Voltage-gated ion channel/Potassium Channels/Voltage-gated (K<sub>v</sub>) Hello Bio HB1066
      K<sub>v</sub>11.1 channel activator Hello Bio HB1066
      K<sub>v</sub>11.1 channel activator (EC<sub>50</sub> = 10.5 &micro;M). Also activates K<sub>v</sub>11.2 channels via different mechanism and K<sub>v</sub>11.3 channels. A diphenylurea derivative that irreversibly inhibits cell proliferation. Hello Bio HB1066
      KV11.1 (hERG) channel activator; antiarrhythmic Tocris Bioscience 3062
      Membrane Tranporter/Ion Channel MedChem Express HY-16916
      Membrane Tranporter/Ion Channel; MedChem Express HY-16916
      NS1643 is a potent human ether-a-go-go related gene (hERG) KV11.1 channel activator (EC50 = 10.5 ?M).; IC50 value:; Target: HERG activator; in vitro: NS1643 enhanced the magnitude of wild-type hERG current in a concentration- and voltage-dependent manner with an EC(50) of 10.4 microM at -10 mV. MedChem Express HY-16916
      Potassium Channel MedChem Express HY-16916
      Potassium Channels Tocris Bioscience 3062
      Voltage-Gated Potassium Channels Tocris Bioscience 3062

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

Density: 1.6±0.1 g/cm3
Boiling Point: 342.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.9±3.0 kJ/mol
Flash Point: 160.8±27.9 °C
Index of Refraction: 1.589
Molar Refractivity: 78.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.38
ACD/LogD (pH 5.5): 5.04
ACD/BCF (pH 5.5): 4001.11
ACD/KOC (pH 5.5): 13131.02
ACD/LogD (pH 7.4): 4.67
ACD/BCF (pH 7.4): 1681.66
ACD/KOC (pH 7.4): 5518.96
Polar Surface Area: 82 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 233.7±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-010  (Modified Grain method)
    Subcooled liquid VP: 1.19E-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):  1.771
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00088459 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics
       Phenols
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.09E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.989E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -14.430  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.360
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2427
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4457  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8297  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1371
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4249
 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):  1.59E-006 Pa (1.19E-008 mm Hg)
  Log Koa (Koawin est  ): 18.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89 
       Octanol/air (Koa) model:  5.62E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.2298 E-12 cm3/molecule-sec
      Half-Life =     0.481 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.774 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.731E+005
      Log Koc:  5.238 

 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 = 2.329 (BCF = 213.4)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  9.09E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.256E+013  hours   (5.233E+011 days)
    Half-Life from Model Lake :  1.37E+014  hours   (5.709E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       1.49e-008       11.5         1000       
   Water     4.12            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  1.47            3.89e+004    0          
     Persistence Time: 8.06e+003 hr

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