ChemSpider 2D Image | Gue1654 | C23H17N3OS3

Gue1654

  • Molecular FormulaC23H17N3OS3
  • Average mass447.596 Da
  • Monoisotopic mass447.053375 Da
  • ChemSpider ID4243045

More details:

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

397290-30-1 [RN]
7-(Methylthio)-2-[(2,2-diphenylacetyl)amino]benzo[1,2-d:4,3-d']bisthiazole
Benzeneacetamide, N-[7-(methylthio)benzo[1,2-d:4,3-d']bisthiazol-2-yl]-α-phenyl- [ACD/Index Name]
Gue1654
MFCD04419018
N-[7-(Methylsulfanyl)[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl]-2,2-diphenylacetamid [German] [ACD/IUPAC Name]
N-[7-(Methylsulfanyl)[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl]-2,2-diphenylacetamide [ACD/IUPAC Name]
N-[7-(Méthylsulfanyl)[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl]-2,2-diphénylacétamide [French] [ACD/IUPAC Name]
[397290-30-1] [RN]
7-(Methylthio)-2-[(2,2-diphenylacetyl)amino]benzo[1,2-d
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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 Biology Tocris Bioscience 4742
      G Protein (Heterotrimeric) Tocris Bioscience 4742
      Oxoeicosanoid receptor 1 (OXE-R) modulator. Selectively inhibits G?? but not G?i signaling upon activation of the G?i-?? heterotrimer by OXE-R. Inhibits G??-mediated opening of GIRK1/2 channels in HEK 293 cells. Tocris Bioscience 4742
      Oxoeicosanoid receptor 1 (OXE-R) modulator. Selectively inhibits G?? but not G?i signaling upon activation of the G?i-?? heterotrimer by OXE-R. Inhibits G??-mediated opening of GIRK1/2 channels in HEK293 cells. Tocris Bioscience 4742
      Oxoeicosanoid receptor 1 (OXE-R) modulator. Selectively inhibits Gbetagamma but not Galphai signaling upon activation of the Galphai-betagamma heterotrimer by OXE-R. Inhibits Gbetagamma-mediated opening of GIRK1/2 channels in HEK293 cells. Tocris Bioscience 4742
      Selective inhibitor of OXE-R G?? signaling Tocris Bioscience 4742
      Selective inhibitor of OXE-R Gbetagamma signaling Tocris Bioscience 4742
      Signal Transduction Tocris Bioscience 4742

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.770
Molar Refractivity: 128.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.23
ACD/LogD (pH 5.5): 5.51
ACD/BCF (pH 5.5): 9008.46
ACD/KOC (pH 5.5): 23568.28
ACD/LogD (pH 7.4): 5.51
ACD/BCF (pH 7.4): 9002.60
ACD/KOC (pH 7.4): 23552.96
Polar Surface Area: 137 Å2
Polarizability: 51.1±0.5 10-24cm3
Surface Tension: 79.0±5.0 dyne/cm
Molar Volume: 310.0±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) =  6.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  676.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.12E-016  (Modified Grain method)
    Subcooled liquid VP: 7.21E-013 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):  0.000277
       log Kow used: 6.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0065022 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.65E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.514E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.60  (KowWin est)
  Log Kaw used:  -18.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.236
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0555
   Biowin2 (Non-Linear Model)     :   0.9712
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1250  (months      )
   Biowin4 (Primary Survey Model) :   3.3487  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4035
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6015
 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):  9.61E-011 Pa (7.21E-013 mm Hg)
  Log Koa (Koawin est  ): 25.236
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.12E+004 
       Octanol/air (Koa) model:  4.23E+012 
   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 =  19.0312 E-12 cm3/molecule-sec
      Half-Life =     0.562 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.744 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    :  4.38E+007
      Log Koc:  7.642 

 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 = 4.382 (BCF = 2.408e+004)
       log Kow used: 6.60 (estimated)

 Volatilization from Water:
    Henry LC:  5.65E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.192E+017  hours   (9.135E+015 days)
    Half-Life from Model Lake : 2.392E+018  hours   (9.965E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              93.56  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.78  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       3.52e-008       13.5         1000       
   Water     1.51            1.44e+003    1000       
   Soil      44.5            2.88e+003    1000       
   Sediment  54              1.3e+004     0          
     Persistence Time: 5.92e+003 hr

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