ChemSpider 2D Image | SKA 31 | C11H8N2S

SKA 31

  • Molecular FormulaC11H8N2S
  • Average mass200.260 Da
  • Monoisotopic mass200.040817 Da
  • ChemSpider ID85607

More details:

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

254-822-1 [EINECS]
2-Aminonaphthiazole
40172-65-4 [RN]
MFCD00051329 [MDL number]
Naphtho[1,2-d][1,3]thiazol-2(1H)-imin [German] [ACD/IUPAC Name]
Naphtho[1,2-d][1,3]thiazol-2(1H)-imine [ACD/IUPAC Name]
Naphtho[1,2-d][1,3]thiazol-2-amin [German] [ACD/IUPAC Name]
Naphtho[1,2-d][1,3]thiazol-2-amine [ACD/IUPAC Name]
Naphtho[1,2-d]thiazol-2(1H)-imine [ACD/Index Name]
Naphtho[1,2-d]thiazol-2-amine [ACD/Index Name]
More...

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

BAS 00107542 [DBID]
CCRIS 4693 [DBID]
EU-0033434 [DBID]
NSC 6278 [DBID]
NSC6278 [DBID]
ZINC00155056 [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Activator of KCa3.1 and KCa2 channels Tocris Bioscience 3670
      Activator of KCa3.1 and KCa2 channels (EC50 values are 260, 2900, 2900 nM for KCa3.1, KCa2.1 and KCa2.2 respectively). Potentiates acetylcholine-induced EDHF-type dilations of mouse carotid arteries a nd lowers blood pressure in normotensive and hypertensive mice. Tocris Bioscience 3670
      Activator of KCa3.1 and KCa2 channels (EC50 values are 260, 2900, 2900 nM for KCa3.1, KCa2.1 and KCa2.2 respectively). Potentiates acetylcholine-induced EDHF-type dilations of mouse carotid arteries and lowers blood pressure in normotensive and hypertensive mice. Tocris Bioscience 3670
      Biochemicals & small molecules/Agonists & activators Hello Bio HB1050
      Ca2+-Activated Potassium Channels Tocris Bioscience 3670
      Ion Channels Tocris Bioscience 3670
      Ion channels/Voltage-gated ion channel/Potassium Channels/Calcium activated (K<sub>Ca</sub>) Hello Bio HB1050
      K<sub>Ca</sub>3.1 channel (EC<sub>50</sub> = 260 nM) and K<sub>Ca</sub>2 subfamily activator (EC<sub>50</sub> values are 2.9, 1.9 and 2.9 &micro;M for K<sub>Ca</sub>2.1 K<sub>Ca</sub>2.2 and K<sub>Ca</sub>2.3 channels respectively). Displays vasodilation and antihypertensive properties. Hello Bio HB1050
      K<sub>Ca</sub>3.1 channel / K<sub>Ca</sub>2 channel subfamily activator Hello Bio HB1050
      Potassium Channels Tocris Bioscience 3670
  • 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: 382.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.0±3.0 kJ/mol
Flash Point: 184.9±23.2 °C
Index of Refraction: 1.773
Molar Refractivity: 58.4±0.5 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.77
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 38.52
ACD/KOC (pH 5.5): 399.30
ACD/LogD (pH 7.4): 2.73
ACD/BCF (pH 7.4): 70.20
ACD/KOC (pH 7.4): 727.63
Polar Surface Area: 61 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 60.7±7.0 dyne/cm
Molar Volume: 140.1±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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-006  (Modified Grain method)
    Subcooled liquid VP: 2.26E-005 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):  6.542
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  230.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.397E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -9.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.458
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4185
   Biowin2 (Non-Linear Model)     :   0.1491
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6217  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4504  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0080
   Biowin6 (MITI Non-Linear Model):   0.0227
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0143
 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):  0.00301 Pa (2.26E-005 mm Hg)
  Log Koa (Koawin est  ): 12.458
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000996 
       Octanol/air (Koa) model:  0.705 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0347 
       Mackay model           :  0.0738 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0542 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.829E+004
      Log Koc:  4.262 

 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 = 1.747 (BCF = 55.85)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.423E+007  hours   (2.676E+006 days)
    Half-Life from Model Lake : 7.007E+008  hours   (2.919E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       0.000101        1.28         1000       
   Water     12.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.42            8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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