ChemSpider 2D Image | PNU-120596 | C13H14ClN3O4

PNU-120596

  • Molecular FormulaC13H14ClN3O4
  • Average mass311.721 Da
  • Monoisotopic mass311.067291 Da
  • ChemSpider ID275409

More details:






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

1-(5-Chlor-2,4-dimethoxyphenyl)-3-(5-methyl-1,2-oxazol-3-yl)harnstoff [German] [ACD/IUPAC Name]
1-(5-Chloro-2,4-dimethoxyphenyl)-3-(5-methyl-1,2-oxazol-3-yl)urea [ACD/IUPAC Name]
1-(5-Chloro-2,4-diméthoxyphényl)-3-(5-méthyl-1,2-oxazol-3-yl)urée [French] [ACD/IUPAC Name]
501925-31-1 [RN]
PNU-120,596
PNU-120596
Urea, N-(5-chloro-2,4-dimethoxyphenyl)-N'-(5-methyl-3-isoxazolyl)- [ACD/Index Name]
1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-methyl-3-isoxazolyl)urea
1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-methylisoxazol-3-yl)urea
1-(5-Chloro-2,4-dimethoxy-phenyl)-3-(5-methyl-isoxazol-3-yl)-urea
More...

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

CCRIS 4693 [DBID]
NSC216666 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-29301]
    • Safety:

      20/21/22 Novochemy [NC-29301]
      20/21/36/37/39 Novochemy [NC-29301]
      GHS07; GHS09 Novochemy [NC-29301]
      H304; H332; H403 Novochemy [NC-29301]
      IRRITANT Matrix Scientific 092120
      P301+P310; P337+P313 Novochemy [NC-29301]
      R22 Novochemy [NC-29301]
      Warning Novochemy [NC-29301]
    • Bio Activity:

      Acetylcholine (Nicotinic) Receptors Tocris Bioscience 2498
      Ion Channels Tocris Bioscience 2498
      Ligand-gated Ion Channels Tocris Bioscience 2498
      Membrane Tranporter/Ion Channel MedChem Express HY-12152
      Membrane Tranporter/Ion Channel; Neuronal Signaling; MedChem Express HY-12152
      nAChR MedChem Express HY-12152
      PNU-120596 (NSC 216666 ) is a potent and selective positive allosteric ?7 nAChR modulator with an EC50 of 0.2 ?M.; IC50 value: 0.2 uM (EC50) [1] ; Target: ?7; in vitro: PNU-120596 increases agonist (Ach)-evoked calcium flux mediated by an engineered variant of the human ?7 nAChR. MedChem Express HY-12152
      Positive allosteric modulator of ?7 nAChR; active in vivo Tocris Bioscience 2498
      Positive allosteric modulator of ?7 neuronal nicotinic acetylcholine receptors (EC50 = 216 nM), with no detectable effect on ?4?2, ?3?4 and ?9?10 receptors. Active in vivo following systemic administr ation. Neuroprotective in an in vivo model of transient focal cerebral ischemia. Tocris Bioscience 2498
      Positive allosteric modulator of ?7 neuronal nicotinic acetylcholine receptors (EC50 = 216 nM), with no detectable effect on ?4?2, ?3?4 and ?9?10 receptors. Active in vivo following systemic administration. Neuroprotective in an in vivo model of transient focal cerebral ischemia. Tocris Bioscience 2498
      Positive allosteric modulator of alpha7 nAChR; active in vivo Tocris Bioscience 2498
      Positive allosteric modulator of alpha7 neuronal nicotinic acetylcholine receptors (EC50 = 216 nM), with no detectable effect on alpha4beta2, alpha3beta4 and alpha9alpha10 receptors. Active in vivo following systemic administration. Neuroprotective in an in vivo model of transient focal cerebral ischemia. Tocris Bioscience 2498

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

Density: 1.4±0.1 g/cm3
Boiling Point: 385.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.4±3.0 kJ/mol
Flash Point: 186.6±27.9 °C
Index of Refraction: 1.625
Molar Refractivity: 78.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.14
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 138.41
ACD/KOC (pH 5.5): 1186.46
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 138.36
ACD/KOC (pH 7.4): 1186.06
Polar Surface Area: 86 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 53.4±3.0 dyne/cm
Molar Volume: 222.1±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-008  (Modified Grain method)
    Subcooled liquid VP: 8.04E-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):  70.51
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0557 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.35E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.947E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -12.863  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.403
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7352
   Biowin2 (Non-Linear Model)     :   0.8376
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1126  (months      )
   Biowin4 (Primary Survey Model) :   3.3184  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2483
   Biowin6 (MITI Non-Linear Model):   0.0342
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0274
 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):  0.000107 Pa (8.04E-007 mm Hg)
  Log Koa (Koawin est  ): 15.403
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.028 
       Octanol/air (Koa) model:  621 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.503 
       Mackay model           :  0.691 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.7952 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.597 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  933.9
      Log Koc:  2.970 

 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 = 1.258 (BCF = 18.13)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  3.35E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.086E+011  hours   (1.286E+010 days)
    Half-Life from Model Lake : 3.366E+012  hours   (1.403E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       4.51e-008       1.27         1000       
   Water     14.2            1.44e+003    1000       
   Soil      85.7            2.88e+003    1000       
   Sediment  0.131           1.3e+004     0          
     Persistence Time: 2.4e+003 hr




                    

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