ChemSpider 2D Image | 3M-002 | C13H13N3S

3M-002

  • Molecular FormulaC13H13N3S
  • Average mass243.327 Da
  • Monoisotopic mass243.083023 Da
  • ChemSpider ID8374219

More details:






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

2-Propyl[1,3]thiazolo[4,5-c]chinolin-4-amin [German] [ACD/IUPAC Name]
2-Propyl[1,3]thiazolo[4,5-c]quinoléin-4-amine [French] [ACD/IUPAC Name]
2-Propyl[1,3]thiazolo[4,5-c]quinolin-4-amine [ACD/IUPAC Name]
3M-002
Thiazolo[4,5-c]quinolin-4-amine, 2-propyl- [ACD/Index Name]
[256922-53-9]
256922-53-9 [RN]
2-PROPYL THIAZOLO-[4,5-C]-QUINOLIN-4-YLAMINE
2-propyl-[1,3]thiazolo[4,5-c]quinolin-4-amine
2-propylthiazolo[4,5-c]quinolin-4-amine
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Enzyme-Linked Receptors Tocris Bioscience 6142
      TLR8 agonist Tocris Bioscience 6142
      TLR8 agonist. Induces production of TNF-alpha and IL-12 from peripheral blood mononuclear cells (PBMCs). Tocris Bioscience 6142
      TLR8 agonist. Induces production of TNF-alpha and IL-12 from peripheral blood mononuclear cells (PBMCs). Promotes maturation of monocyte-derived dendritic cells in combination with Poly(I:C) (Cat.No.4287). Tocris Bioscience 6142
      Toll-like Receptors Tocris Bioscience 6142

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

Density: 1.3±0.1 g/cm3
Boiling Point: 440.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.7±3.0 kJ/mol
Flash Point: 219.9±23.2 °C
Index of Refraction: 1.743
Molar Refractivity: 74.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 164.29
ACD/KOC (pH 5.5): 1321.66
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 172.93
ACD/KOC (pH 7.4): 1391.21
Polar Surface Area: 80 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 66.4±3.0 dyne/cm
Molar Volume: 185.2±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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.39E-008  (Modified Grain method)
    Subcooled liquid VP: 2.38E-006 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):  1.775
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1286.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.28E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.153E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -11.873  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.443
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4526
   Biowin2 (Non-Linear Model)     :   0.1447
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4516  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3198  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1424
   Biowin6 (MITI Non-Linear Model):   0.0072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0012
 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):  0.000317 Pa (2.38E-006 mm Hg)
  Log Koa (Koawin est  ): 15.443
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00945 
       Octanol/air (Koa) model:  681 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.255 
       Mackay model           :  0.431 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.4989 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.940 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.343 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.078E+005
      Log Koc:  5.032 

 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 = 2.051 (BCF = 112.6)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  3.28E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.784E+010  hours   (1.16E+009 days)
    Half-Life from Model Lake : 3.038E+011  hours   (1.266E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              14.72  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       3.51e-007       1.88         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.983           8.1e+003     0          
     Persistence Time: 1.85e+003 hr




                    

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