ChemSpider 2D Image | GW9662 | C13H9ClN2O3

GW9662

  • Molecular FormulaC13H9ClN2O3
  • Average mass276.675 Da
  • Monoisotopic mass276.030182 Da
  • ChemSpider ID559235

More details:

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

205827-96-9 [RN]
22978-25-2 [RN]
2-Chlor-5-nitro-N-phenylbenzamid [German] [ACD/IUPAC Name]
2-Chloro-5-nitrobenzanilide
2-Chloro-5-nitro-N-phenylbenzamide [ACD/IUPAC Name]
2-Chloro-5-nitro-N-phénylbenzamide [French] [ACD/IUPAC Name]
Benzamide, 2-chloro-5-nitro-N-phenyl- [ACD/Index Name]
GW9662
MFCD01215270 [MDL number]
N-(2-Chloro-5-nitrophenyl)benzamide [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

GW 9662 [DBID]
642355_ALDRICH [DBID]
Bio2_000341 [DBID]
Bio2_000821 [DBID]
C15627 [DBID]
CCRIS 4693 [DBID]
EU-0100798 [DBID]
GW-9662 [DBID]
KBio2_000361 [DBID]
KBio2_002929 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      PPAR antagonist TargetMol T2260

    • Bio Activity:

      Cell Cycle/DNA Damage MedChem Express HY-16578
      Cell Cycle/DNA Damage; NF-KB; MedChem Express HY-16578
      GW9662 is a selective PPAR antagonist for PPAR? with IC50 of 3.3 nM, with ~10 and ~1000-fold functional selectivity in cells against PPAR? and PPAR?, respectively.; IC50 Value: 3.3 nM(for PPAR?); 32 nM(for PPAR?); 2 uM(for PPAR?); Target: PPAR?; in vitro: GW9662 is a selective PPAR? antagonist (IC50 values are 3.3, 32 and 2000 nM for PPAR?, PPAR? and PPAR? respectively). MedChem Express HY-16578
      Metabolism TargetMol T2260
      Nuclear Receptors Tocris Bioscience 1508
      PPAR MedChem Express HY-16578
      PPAR Receptors Tocris Bioscience 1508
      PPAR??, PPAR??, PPAR?? TargetMol T2260
      PPARgamma Receptors Tocris Bioscience 1508
      PPARs Tocris Bioscience 1508
      Selective covalent PPARgamma antagonist Tocris Bioscience 1508
      Selective irreversible PPARgamma antagonist (IC50 values are 3.3, 32 and 2000 nM for PPARgamma, PPARalpha and PPARdelta respectively). Blocks the inhibition of osteoclast formation induced by IL-4 in the low micromolar range (1-2 muM), therefore is more potent than BADGE (Cat. No. 1326). Anticancer, inhibits growth of human mammary tumor cell lines. Tocris Bioscience 1508
      Selective PPAR? antagonist Tocris Bioscience 1508
      Selective PPAR? antagonist (IC50 values are 3.3, 32 and 2000 nM for PPAR?, PPAR? and PPAR? respectively). Blocks the inhibition of osteoclast formation induced by IL-4 in the low micromolar range (1-2 ?M), therefore is more potent than BADGE (Cat. No. 1326). Anticancer, inhibits growth of human mammary tumor cell lines. Tocris Bioscience 1508
      Selective PPAR? antagonist (IC50 values are 3.3, 32 and 2000 nM for PPAR?, PPAR? and PPAR? respectively). Blocks the inhibition of osteoclast formation induced by IL-4 in the low micromolar range (1-2 ?M), therefore is more potent than BADGE (Cat. No. 1326). Anticancer, inhibits growth of human mammary tumor cell lines. Tocris Bioscience 1508
      Selective PPARgamma antagonist (IC50 values are 3.3, 32 and 2000 nM for PPARgamma, PPARalpha and PPARdelta respectively). Blocks the inhibition of osteoclast formation induced by IL-4 in the low micromolar range (1-2 muM), therefore is more potent than BADGE (Cat. No. 1326). Anticancer, inhibits growth of human mammary tumor cell lines. Tocris Bioscience 1508

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

Density: 1.4±0.1 g/cm3
Boiling Point: 360.9±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.7±3.0 kJ/mol
Flash Point: 172.0±25.1 °C
Index of Refraction: 1.676
Molar Refractivity: 72.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 150.84
ACD/KOC (pH 5.5): 1261.77
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 150.83
ACD/KOC (pH 7.4): 1261.72
Polar Surface Area: 75 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 61.6±3.0 dyne/cm
Molar Volume: 192.1±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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.67E-009  (Modified Grain method)
    Subcooled liquid VP: 4.17E-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):  13.59
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.42 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.57E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.055E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -9.836  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.996
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4666
   Biowin2 (Non-Linear Model)     :   0.2781
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1794  (months      )
   Biowin4 (Primary Survey Model) :   3.3852  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1000
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8934
 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):  5.56E-005 Pa (4.17E-007 mm Hg)
  Log Koa (Koawin est  ): 12.996
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.054 
       Octanol/air (Koa) model:  2.43 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.661 
       Mackay model           :  0.812 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.5728 E-12 cm3/molecule-sec
      Half-Life =     0.851 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.209 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.736 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  692.3
      Log Koc:  2.840 

 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 = 1.735 (BCF = 54.3)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  3.57E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.728E+008  hours   (1.137E+007 days)
    Half-Life from Model Lake : 2.976E+009  hours   (1.24E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               7.30  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  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       6.58e-005       20.4         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.37            1.3e+004     0          
     Persistence Time: 2.74e+003 hr

Click to predict properties on the Chemicalize site


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