ChemSpider 2D Image | nTZDpa | C22H15Cl2NO2S

nTZDpa

  • Molecular FormulaC22H15Cl2NO2S
  • Average mass428.331 Da
  • Monoisotopic mass427.020050 Da
  • ChemSpider ID8129890

More details:

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

118414-59-8 [RN]
1H-Indole-2-carboxylic acid, 5-chloro-1-[(4-chlorophenyl)methyl]-3-(phenylthio)- [ACD/Index Name]
5-Chlor-1-(4-chlorbenzyl)-3-(phenylsulfanyl)-1H-indol-2-carbonsäure [German] [ACD/IUPAC Name]
5-Chloro-1-(4-chlorobenzyl)-3-(phenylsulfanyl)-1H-indole-2-carboxylic acid [ACD/IUPAC Name]
5-chloro-1-(4-chlorobenzyl)-3-(phenylthio)-1H-indole-2-carboxylic acid
5-chloro-1-(4-chlorobenzyl)-3-(phenylthio)indole-2-carboxylic acid
Acide 5-chloro-1-(4-chlorobenzyl)-3-(phénylsulfanyl)-1H-indole-2-carboxylique [French] [ACD/IUPAC Name]
nTZDpa
[118414-59-8] [RN]
1H-Indole-2-carboxylicacid, 5-chloro-1-[(4-chlorophenyl)methyl]-3-(phenylthio)-
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Nuclear Receptors Tocris Bioscience 2150
      Potent, selective non-thiazolidinedione PPAR? partial agonist (EC50 = 57 nM); produces ~25% maximum efficacy. Antagonizes full agonist activity by ~60% (IC50 ~ 285 nM). Displays no activity at PPAR? o r PPAR? receptors. Produces altered receptor conformation, and regulates adipocyte development and gene expression, in a differential manner to full PPAR? agonists. Modulates metabolism and insulin se nsitivity without causing cardiac hypertrophy in mice in vivo. Tocris Bioscience 2150
      Potent, selective non-thiazolidinedione PPAR? partial agonist (EC50 = 57 nM); produces ~25% maximum efficacy. Antagonizes full agonist activity by ~60% (IC50 ~ 285 nM). Displays no activity at PPAR? or PPAR? receptors. Produces altered receptor conformation, and regulates adipocyte development and gene expression, in a differential manner to full PPAR? agonists. Modulates metabolism and insulin sensitivity without causing cardiac hypertrophy in mice in vivo. Tocris Bioscience 2150
      Potent, selective non-thiazolidinedione PPARgamma partial agonist (EC50 = 57 nM); produces ~25% maximum efficacy. Antagonizes full agonist activity by ~60% (IC50 ~ 285 nM). Displays no activity at PPARalpha or PPARdelta receptors. Produces altered receptor conformation, and regulates adipocyte development and gene expression, in a differential manner to full PPARgamma agonists. Modulates metabolism and insulin sensitivity without causing cardiac hypertrophy in mice in vivo. Tocris Bioscience 2150
      Potent, selective PPAR? partial agonist Tocris Bioscience 2150
      Potent, selective PPARgamma partial agonist Tocris Bioscience 2150
      PPAR Receptors Tocris Bioscience 2150
      PPARgamma Receptors Tocris Bioscience 2150
      PPARs Tocris Bioscience 2150

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

Density: 1.4±0.1 g/cm3
Boiling Point: 628.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.8±3.0 kJ/mol
Flash Point: 334.2±31.5 °C
Index of Refraction: 1.672
Molar Refractivity: 116.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.41
ACD/LogD (pH 5.5): 5.26
ACD/BCF (pH 5.5): 2503.65
ACD/KOC (pH 5.5): 3441.43
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 93.02
ACD/KOC (pH 7.4): 127.86
Polar Surface Area: 68 Å2
Polarizability: 46.2±0.5 10-24cm3
Surface Tension: 52.5±7.0 dyne/cm
Molar Volume: 311.0±7.0 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) =  7.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.09E-013  (Modified Grain method)
    Subcooled liquid VP: 2.29E-010 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):  0.0004648
       log Kow used: 7.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00020726 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 :   9.82E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.810E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.78  (KowWin est)
  Log Kaw used:  -11.396  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.176
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4837
   Biowin2 (Non-Linear Model)     :   0.0530
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9493  (months      )
   Biowin4 (Primary Survey Model) :   2.9117  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1299
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6372
 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):  3.05E-008 Pa (2.29E-010 mm Hg)
  Log Koa (Koawin est  ): 19.176
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  98.3 
       Octanol/air (Koa) model:  3.68E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.8346 E-12 cm3/molecule-sec
      Half-Life =     0.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.145 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.158E+006
      Log Koc:  6.064 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.78 (estimated)

 Volatilization from Water:
    Henry LC:  9.82E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.234E+010  hours   (5.141E+008 days)
    Half-Life from Model Lake : 1.346E+011  hours   (5.609E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.00135         4.29         1000       
   Water     1.18            1.44e+003    1000       
   Soil      41.8            2.88e+003    1000       
   Sediment  57              1.3e+004     0          
     Persistence Time: 6.16e+003 hr

Click to predict properties on the Chemicalize site


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