ChemSpider 2D Image | CITCO | C19H12Cl3N3OS

CITCO

  • Molecular FormulaC19H12Cl3N3OS
  • Average mass436.742 Da
  • Monoisotopic mass434.976654 Da
  • ChemSpider ID7874551
  • Double-bond stereo - Double-bond stereo


More details:






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

(E)-1-[6-(4-Chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3,4-dichlorobenzyl)oxy]methanimine [ACD/IUPAC Name]
(E)-1-[6-(4-Chlorophényl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3,4-dichlorobenzyl)oxy]méthanimine [French] [ACD/IUPAC Name]
(E)-1-[6-(4-Chlorphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3,4-dichlorbenzyl)oxy]methanimin [German] [ACD/IUPAC Name]
1-[6-(4-chlorophenyl)-5-imidazo[2,1-b]thiazolyl]-N-[(3,4-dichlorophenyl)methoxy]methanimine
338404-52-7 [RN]
6-(4-chlorophenyl)imidazo(2,1-b)(1,3)thiazole-5-carbaldehyde O-(3,4-dichlorobenzyl)oxime
6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde O-(3,4-dichlorobenzyl)oxime
CITCO
Imidazo[2,1-b]thiazole-5-carboxaldehyde, 6-(4-chlorophenyl)-, O-[(3,4-dichlorophenyl)methyl]oxime [ACD/Index Name]
MFCD00139608 [MDL number]
More...

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

D77H8321PB [DBID]
Bio2_000354 [DBID]
Bio2_000834 [DBID]
C15639 [DBID]
C6240_SIGMA [DBID]
KBio2_000368 [DBID]
KBio2_002936 [DBID]
KBio2_005504 [DBID]
KBio3_000715 [DBID]
KBio3_000716 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Constitutive Androstane Receptor Tocris Bioscience 3683
      Constitutive androstane receptor (CAR) agonist (EC50 = 49 nM). Displays > 100-fold selectivity over PXR receptors and no activity at LXR, ER?, ER?, PPAR, RAR, FXR, VDR and THR. Induces CAR nuclear tra nslocation and expression of CYP2B6 in hepatocytes in vitro. Tocris Bioscience 3683
      Constitutive androstane receptor (CAR) agonist (EC50 = 49 nM). Displays > 100-fold selectivity over PXR receptors and no activity at LXR, ER?, ER?, PPAR, RAR, FXR, VDR and THR. Induces CAR nuclear translocation and expression of CYP2B6 in hepatocytes in vitro. Tocris Bioscience 3683
      Constitutive androstane receptor (CAR) agonist (EC50 = 49 nM). Displays > 100-fold selectivity over PXR receptors and no activity at LXR, ERalpha, ERbeta, PPAR, RAR, FXR, VDR and THR. Induces CAR nuclear translocation and expression of CYP2B6 in hepatocytes in vitro. Tocris Bioscience 3683
      Nuclear Receptors Tocris Bioscience 3683
      Selective CAR agonist Tocris Bioscience 3683

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.697
Molar Refractivity: 113.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 8.18
ACD/LogD (pH 5.5): 6.56
ACD/BCF (pH 5.5): 56616.25
ACD/KOC (pH 5.5): 86830.27
ACD/LogD (pH 7.4): 6.58
ACD/BCF (pH 7.4): 58957.08
ACD/KOC (pH 7.4): 90420.30
Polar Surface Area: 67 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 54.6±7.0 dyne/cm
Molar Volume: 293.4±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) =  7.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.8E-013  (Modified Grain method)
    Subcooled liquid VP: 1.99E-010 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):  0.001097
       log Kow used: 7.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00014027 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 :   6.58E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.562E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.28  (KowWin est)
  Log Kaw used:  -10.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.850
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0076
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6142  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7216  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5601
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2039
 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):  2.65E-008 Pa (1.99E-010 mm Hg)
  Log Koa (Koawin est  ): 17.850
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  113 
       Octanol/air (Koa) model:  1.74E+005 
   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 =  14.7092 E-12 cm3/molecule-sec
      Half-Life =     0.727 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.726 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    :  4.28E+006
      Log Koc:  6.631 

 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 = 4.428 (BCF = 2.677e+004)
       log Kow used: 7.28 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.86E+009  hours   (7.748E+007 days)
    Half-Life from Model Lake : 2.029E+010  hours   (8.452E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.94  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.16  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       0.00406         17.5         1000       
   Water     0.636           4.32e+003    1000       
   Soil      52.3            8.64e+003    1000       
   Sediment  47.1            3.89e+004    0          
     Persistence Time: 1.45e+004 hr




                    

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