ChemSpider 2D Image | CCG-50014 | C16H13FN2O2S

CCG-50014

  • Molecular FormulaC16H13FN2O2S
  • Average mass316.350 Da
  • Monoisotopic mass316.068176 Da
  • ChemSpider ID2014889

More details:






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

1,2,4-Thiadiazolidine-3,5-dione, 4-[(4-fluorophenyl)methyl]-2-(4-methylphenyl)- [ACD/Index Name]
4-(4-Fluorbenzyl)-2-(4-methylphenyl)-1,2,4-thiadiazolidin-3,5-dion [German] [ACD/IUPAC Name]
4-(4-fluorobenzyl)-2-(4-methylphenyl)-1,2,4-thiadiazolane-3,5-dione
4-(4-Fluorobenzyl)-2-(4-methylphenyl)-1,2,4-thiadiazolidine-3,5-dione [ACD/IUPAC Name]
4-(4-Fluorobenzyl)-2-(4-méthylphényl)-1,2,4-thiadiazolidine-3,5-dione [French] [ACD/IUPAC Name]
883050-24-6 [RN]
CCG-50014
RA72G28VE9
[883050-24-6]
1-Iodononane [ACD/IUPAC Name]
More...

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

CCRIS 4693 [DBID]
Maybridge1_007327 [DBID]
PubChem Substance ID 329825761 [DBID]
ZINC00103936 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1931
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1931
      no pictogram Axon Medchem 1931
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1931
      Warning Axon Medchem 1931
    • Bio Activity:

      Cell Biology Tocris Bioscience 4567
      G Protein (Heterotrimeric) Tocris Bioscience 4567
      Potent and selective inhibitor of regulator of G-protein signaling 4 (RGS4) protein Tocris Bioscience 4567
      Potent and selective inhibitor of regulator of G-protein signaling 4 (RGS4) protein (IC50 values are 30.1 nM and 11.0 ?M for RGS4 and RGS8 respectively). Exhibits >20-fold selectivity for RGS4 over ot her RGS proteins. Tocris Bioscience 4567
      Potent and selective inhibitor of regulator of G-protein signaling 4 (RGS4) protein (IC50 values are 30.1 nM and 11.0 ?M for RGS4 and RGS8 respectively). Exhibits >20-fold selectivity for RGS4 over other RGS proteins. Tocris Bioscience 4567
      Potent and selective inhibitor of regulator of G-protein signaling 4 (RGS4) protein (IC50 values are 30.1 nM and 11.0 muM for RGS4 and RGS8 respectively). Exhibits >20-fold selectivity for RGS4 over other RGS proteins. Tocris Bioscience 4567
      Signal Transduction Tocris Bioscience 4567

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

Density: 1.4±0.1 g/cm3
Boiling Point: 455.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.5±3.0 kJ/mol
Flash Point: 229.4±31.5 °C
Index of Refraction: 1.657
Molar Refractivity: 83.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 108.71
ACD/KOC (pH 5.5): 998.12
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 108.71
ACD/KOC (pH 7.4): 998.12
Polar Surface Area: 66 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 59.8±3.0 dyne/cm
Molar Volume: 226.3±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.45E-010  (Modified Grain method)
    Subcooled liquid VP: 3.28E-008 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):  23.26
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5834 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.40E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.174E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -4.415  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.495
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1584
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0183  (months      )
   Biowin4 (Primary Survey Model) :   3.3362  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1601
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3065
 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):  4.37E-006 Pa (3.28E-008 mm Hg)
  Log Koa (Koawin est  ): 7.495
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.686 
       Octanol/air (Koa) model:  7.67E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.961 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  0.000614 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.1619 E-12 cm3/molecule-sec
      Half-Life =     0.462 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.542 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2401
      Log Koc:  3.380 

 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 = 1.668 (BCF = 46.58)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  9.4E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1110  hours   (46.23 days)
    Half-Life from Model Lake : 1.225E+004  hours   (510.6 days)

 Removal In Wastewater Treatment:
    Total removal:               6.48  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.182           11.1         1000       
   Water     13.6            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  0.412           1.3e+004     0          
     Persistence Time: 1.85e+003 hr




                    

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