ChemSpider 2D Image | E-6801 | C17H18ClN5O2S2

E-6801

  • Molecular FormulaC17H18ClN5O2S2
  • Average mass423.940 Da
  • Monoisotopic mass423.059052 Da
  • ChemSpider ID8378062

More details:






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

528859-04-3 [RN]
6-Chlor-N-{3-[2-(dimethylamino)ethyl]-1H-indol-5-yl}imidazo[2,1-b][1,3]thiazol-5-sulfonamid [German] [ACD/IUPAC Name]
6-Chloro-N-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]imidazo[2,1-b]thiazole-5-sulfonamide
6-Chloro-N-{3-[2-(dimethylamino)ethyl]-1H-indol-5-yl}imidazo[2,1-b][1,3]thiazole-5-sulfonamide [ACD/IUPAC Name]
6-Chloro-N-{3-[2-(diméthylamino)éthyl]-1H-indol-5-yl}imidazo[2,1-b][1,3]thiazole-5-sulfonamide [French] [ACD/IUPAC Name]
E-6801 [Wiki]
Imidazo[2,1-b]thiazole-5-sulfonamide, 6-chloro-N-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]- [ACD/Index Name]
W4Q1543X33
6-Chloro-imidazo[2,1-b]thiazole-5-sulfonic acid [3-(2-dimethylamino-ethyl)-1H-indol-5-yl]-amide
6-chloro-N-[3-(2-dimethylaminoethyl)-1H-indol-5-yl]-5-imidazo[2,3-b]thiazolesulfonamide
More...

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.745
Molar Refractivity: 109.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 0.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.24
ACD/LogD (pH 7.4): 0.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.50
Polar Surface Area: 119 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 63.7±7.0 dyne/cm
Molar Volume: 270.2±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-014  (Modified Grain method)
    Subcooled liquid VP: 6.51E-012 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):  6.781
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4151 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.70E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.637E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -17.716  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.526
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2127
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7261  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7142  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5839
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4686
 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):  8.68E-010 Pa (6.51E-012 mm Hg)
  Log Koa (Koawin est  ): 20.526
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.46E+003 
       Octanol/air (Koa) model:  8.24E+007 
   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 = 280.3625 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.468 Min
   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    :  1.65E+005
      Log Koc:  5.217 

 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 = 1.467 (BCF = 29.33)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  4.7E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.565E+016  hours   (1.069E+015 days)
    Half-Life from Model Lake : 2.798E+017  hours   (1.166E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       2.94e-008       0.916        1000       
   Water     8.35            4.32e+003    1000       
   Soil      91.5            8.64e+003    1000       
   Sediment  0.148           3.89e+004    0          
     Persistence Time: 5.87e+003 hr




                    

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