ChemSpider 2D Image | pirinixic acid | C14H14ClN3O2S

pirinixic acid

  • Molecular FormulaC14H14ClN3O2S
  • Average mass323.798 Da
  • Monoisotopic mass323.049530 Da
  • ChemSpider ID5492

More details:

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

({4-Chlor-6-[(2,3-dimethylphenyl)amino]-2-pyrimidinyl}sulfanyl)essigsäure [German] [ACD/IUPAC Name]
({4-Chloro-6-[(2,3-dimethylphenyl)amino]-2-pyrimidinyl}sulfanyl)acetic acid [ACD/IUPAC Name]
({4-Chloro-6-[(2,3-dimethylphenyl)amino]pyrimidin-2-yl}sulfanyl)acetic acid
2-({4-chloro-6-[(2,3-dimethylphenyl)amino]pyrimidin-2-yl}sulfanyl)acetic acid
4-Chloro-6-(2,3-xylidino)-2-pyrimidinylthioacetic acid
50892-23-4 [RN]
759945 [Beilstein]
86C4MRT55A
acetic acid, [[4-chloro-6-[(2,3-dimethylphenyl)amino]-2-pyrimidinyl]thio]-
Acetic acid, 2-[[4-chloro-6-[(2,3-dimethylphenyl)amino]-2-pyrimidinyl]thio]- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4871 [DBID]
WY 14643 [DBID]
WY-14643 [DBID]
Wyeth 14643 [DBID]
Bio1_000142 [DBID]
Bio1_000631 [DBID]
Bio1_001120 [DBID]
Bio2_000260 [DBID]
Bio2_000740 [DBID]
BRN 0759945 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      PPAR activator TargetMol T2269

    • Bio Activity:

      Cell Cycle/DNA Damage MedChem Express HY-16995
      Cell Cycle/DNA Damage; NF-KB; MedChem Express HY-16995
      Metabolism TargetMol T2269
      Nuclear Receptors Tocris Bioscience 1312
      PPAR MedChem Express HY-16995
      PPAR Receptors Tocris Bioscience 1312
      PPAR?? TargetMol T2269
      PPARalpha Receptors Tocris Bioscience 1312
      PPARs Tocris Bioscience 1312
      Selective PPAR? agonist Tocris Bioscience 1312
      Selective PPAR? agonist (EC50 values are 0.63, 32 and > 100 ?M at PPAR?, PPAR? and PPAR? respectively). Negatively inhibits NF-?B transcriptional activity and decreases the inflammatory response in vi tro and in vivo. Tocris Bioscience 1312
      Selective PPAR? agonist (EC50 values are 0.63, 32 and > 100 ?M at PPAR?, PPAR? and PPAR? respectively). Negatively inhibits NF-?B transcriptional activity and decreases the inflammatory response in vitro and in vivo. Tocris Bioscience 1312
      Selective PPARalpha agonist Tocris Bioscience 1312
      Selective PPARalpha agonist (EC50 values are 0.63, 32 and > 100 muM at PPARalpha, PPARgamma and PPARdelta respectively). Negatively inhibits NF-kappaB transcriptional activity and decreases the inflammatory response in vitro and in vivo. Tocris Bioscience 1312
      Wy-14,643 (Pirinixic acid) is a moderate agonist of PPAR? and PPAR? with IC50 of 36.5 ?M and 53.7 ?M, respectively.; IC50 value: 36.5 ?M (for PPAR?), 53.7 ?M (for PPAR?) [2]; Target: PPAR?, PPAR?; in vitro: Wy-14,643 is a moderate agonist of PPAR? and PPAR?, leads to low micromolar active balanced dual agonists of PPAR? and PPAR?. MedChem Express HY-16995
  • Gas Chromatography

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

Density: 1.4±0.1 g/cm3
Boiling Point: 514.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.8±3.0 kJ/mol
Flash Point: 264.9±30.1 °C
Index of Refraction: 1.658
Molar Refractivity: 83.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.92
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 2.19
ACD/KOC (pH 5.5): 10.50
ACD/LogD (pH 7.4): 0.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.04
Polar Surface Area: 100 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 72.4±5.0 dyne/cm
Molar Volume: 227.4±5.0 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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-009  (Modified Grain method)
    Subcooled liquid VP: 1.36E-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):  47.42
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  221.86 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.73E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.752E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -10.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.072
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3593
   Biowin2 (Non-Linear Model)     :   0.0238
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3570  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3554  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0563
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7565
 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):  1.81E-005 Pa (1.36E-007 mm Hg)
  Log Koa (Koawin est  ): 14.072
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.165 
       Octanol/air (Koa) model:  29 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.857 
       Mackay model           :  0.93 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.2559 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.622 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.893 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  264.3
      Log Koc:  2.422 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.73E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.859E+009  hours   (1.608E+008 days)
    Half-Life from Model Lake :  4.21E+010  hours   (1.754E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       2e-005          1.24         1000       
   Water     12.4            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.371           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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