ChemSpider 2D Image | T0070907 | C12H8ClN3O3

T0070907

  • Molecular FormulaC12H8ClN3O3
  • Average mass277.663 Da
  • Monoisotopic mass277.025421 Da
  • ChemSpider ID2057673

More details:

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

2-Chlor-5-nitro-N-(4-pyridinyl)benzamid [German] [ACD/IUPAC Name]
2-Chloro-5-nitro-N-(4-pyridinyl)benzamide [ACD/IUPAC Name]
2-Chloro-5-nitro-N-(4-pyridinyl)benzamide [French] [ACD/IUPAC Name]
2-chloro-5-nitro-N-(pyridin-4-yl)benzamide
2-chloro-5-nitro-N-4-pyridinyl-benzamide
2-Chloro-5-nitro-N-4-pyridinylbenzamide
313516-66-4 [RN]
Benzamide, 2-chloro-5-nitro-N-4-pyridinyl- [ACD/Index Name]
MFCD00121849 [MDL number]
T0070907
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

    • Bio Activity:

      Cell Cycle/DNA Damage MedChem Express HY-13202
      Cell Cycle/DNA Damage; NF-KB; MedChem Express HY-13202
      Highly potent and selective covalent PPARgamma antagonist Tocris Bioscience 2301
      Highly potent and selective PPAR? antagonist Tocris Bioscience 2301
      Nuclear Receptors Tocris Bioscience 2301
      Potent and selective irreversible PPARgamma antagonist (IC50 = 1 nM). Displays > 800-fold selectivity for PPARgamma over PPARalpha and PPARdelta. Blocks transcriptional activity of PPARgamma in vitro and inhibits rosiglitazone-induced adipogenesis. Tocris Bioscience 2301
      Potent and selective PPAR? antagonist (IC50 = 1 nM). Displays > 800-fold selectivity for PPAR? over PPAR? and PPAR?. Blocks transcriptional activity of PPAR? in vitro and inhibits rosiglitazone-induce d adipogenesis. Tocris Bioscience 2301
      Potent and selective PPAR? antagonist (IC50 = 1 nM). Displays > 800-fold selectivity for PPAR? over PPAR? and PPAR?. Blocks transcriptional activity of PPAR? in vitro and inhibits rosiglitazone-induced adipogenesis. Tocris Bioscience 2301
      Potent and selective PPARgamma antagonist (IC50 = 1 nM). Displays > 800-fold selectivity for PPARgamma over PPARalpha and PPARdelta. Blocks transcriptional activity of PPARgamma in vitro and inhibits rosiglitazone-induced adipogenesis. Tocris Bioscience 2301
      PPAR MedChem Express HY-13202
      PPAR Receptors Tocris Bioscience 2301
      PPARgamma Receptors Tocris Bioscience 2301
      PPARs Tocris Bioscience 2301
      T0070907 is a potent and selective PPAR? antagonist with IC50 of 1 nM; displays > 800-fold selectivity for PPAR? over PPAR? and PPAR?. MedChem Express HY-13202

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

Density: 1.5±0.1 g/cm3
Boiling Point: 381.7±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.0±3.0 kJ/mol
Flash Point: 184.6±26.5 °C
Index of Refraction: 1.684
Molar Refractivity: 70.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.25
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 14.62
ACD/KOC (pH 5.5): 194.39
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 29.08
ACD/KOC (pH 7.4): 386.59
Polar Surface Area: 88 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 68.1±3.0 dyne/cm
Molar Volume: 185.3±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.24E-009  (Modified Grain method)
    Subcooled liquid VP: 3.06E-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):  46.1
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  809.77 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.67E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.153E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -12.719  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.249
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1835
   Biowin2 (Non-Linear Model)     :   0.0121
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9410  (months      )
   Biowin4 (Primary Survey Model) :   3.3601  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1447
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3751
 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):  4.08E-005 Pa (3.06E-007 mm Hg)
  Log Koa (Koawin est  ): 15.249
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0735 
       Octanol/air (Koa) model:  436 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.726 
       Mackay model           :  0.855 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.5124 E-12 cm3/molecule-sec
      Half-Life =     4.257 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    51.087 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.791 (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 = 1.251 (BCF = 17.84)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  4.67E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.089E+011  hours   (8.705E+009 days)
    Half-Life from Model Lake : 2.279E+012  hours   (9.496E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       1.26e-007       102          1000       
   Water     14.3            1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  0.13            1.3e+004     0          
     Persistence Time: 2.39e+003 hr

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