ChemSpider 2D Image | 5-(4-Bromo-benzyl)-thiazol-2-ylamine | C10H9BrN2S

5-(4-Bromo-benzyl)-thiazol-2-ylamine

  • Molecular FormulaC10H9BrN2S
  • Average mass269.161 Da
  • Monoisotopic mass267.966980 Da
  • ChemSpider ID635540

More details:






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

2-Thiazolamine, 5-[(4-bromophenyl)methyl]- [ACD/Index Name]
327062-46-4 [RN]
5-(4-Brombenzyl)-1,3-thiazol-2-amin [German] [ACD/IUPAC Name]
5-(4-Bromobenzyl)-1,3-thiazol-2-amine [ACD/IUPAC Name]
5-(4-Bromobenzyl)-1,3-thiazol-2-amine [French] [ACD/IUPAC Name]
5-(4-Bromo-benzyl)-thiazol-2-ylamine
5-[(4-bromophenyl)methyl]-1,3-thiazol-2-amine
[327062-46-4] [RN]
5-(4-bromobenzyl)thiazol-2-amine
5-?[(4-?bromophenyl)?methyl]?-2-?Thiazolamine
More...

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

CCRIS 4693 [DBID]
ZINC00137444 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 2329
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 2329
      no pictogram Axon Medchem 2329
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 2329
      Warning Axon Medchem 2329
    • Bio Activity:

      Activator of BKCa (KCa1.1) channels Tocris Bioscience 5276
      Ca2+-Activated Potassium Channels Tocris Bioscience 5276
      Ion Channels Tocris Bioscience 5276
      Potassium Channels Tocris Bioscience 5276
      Selective activator of large-conductance Ca2+-activated potassium channels (BKCa, KCa1.1) (EC50 = 11 ?M). Activates BK channels in native smooth muscle cells from guinea pig bladder and reduces sponta neous phasic contractions in bladder strips ex vivo. Displays no effect on contractions induced by a high K+ concentration or at 65 other receptors tested, including L- and N- type Ca2+ channels, Nav, KATP and hERG channels. Tocris Bioscience 5276
      Selective activator of large-conductance Ca2+-activated potassium channels (BKCa, KCa1.1) (EC50 = 11 ?M). Activates BK channels in native smooth muscle cells from guinea pig bladder and reduces spontaneous phasic contractions in bladder strips ex vivo. Displays no effect on contractions induced by a high K+ concentration or at 65 other receptors tested, including L- and N- type Ca2+ channels, Nav, KATP and hERG channels. Tocris Bioscience 5276
      Selective activator of large-conductance Ca2+-activated potassium channels (BKCa, KCa1.1) (EC50 = 11 muM). Activates BK channels in native smooth muscle cells from guinea pig bladder and reduces spontaneous phasic contractions in bladder strips ex vivo. Displays no effect on contractions induced by a high K+ concentration or at 65 other receptors tested, including L- and N- type Ca2+ channels, Nav, KATP and hERG channels. Tocris Bioscience 5276

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

Density: 1.6±0.1 g/cm3
Boiling Point: 406.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.8±3.0 kJ/mol
Flash Point: 199.7±23.2 °C
Index of Refraction: 1.676
Molar Refractivity: 64.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.14
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 167.49
ACD/KOC (pH 5.5): 1254.01
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 221.91
ACD/KOC (pH 7.4): 1661.43
Polar Surface Area: 67 Å2
Polarizability: 25.4±0.5 10-24cm3
Surface Tension: 59.4±3.0 dyne/cm
Molar Volume: 170.0±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.58E-006  (Modified Grain method)
    Subcooled liquid VP: 5.29E-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):  7.502
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  183.67 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.81E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.690E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -8.706  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.676
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3300
   Biowin2 (Non-Linear Model)     :   0.0214
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2586  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1290  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0941
   Biowin6 (MITI Non-Linear Model):   0.0111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0407
 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):  0.00705 Pa (5.29E-005 mm Hg)
  Log Koa (Koawin est  ): 12.676
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000425 
       Octanol/air (Koa) model:  1.16 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0151 
       Mackay model           :  0.0329 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.1288 E-12 cm3/molecule-sec
      Half-Life =     1.316 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.790 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.024 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2684
      Log Koc:  3.429 

 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 = 2.358 (BCF = 227.9)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  4.81E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.997E+007  hours   (8.321E+005 days)
    Half-Life from Model Lake : 2.179E+008  hours   (9.077E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       0.000354        31.6         1000       
   Water     11              900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  2.42            8.1e+003     0          
     Persistence Time: 1.89e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement