Found 1 result

Search term: TTXYDMVOVAJTCI-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | 6-(4-Chlorophenyl)imidazo[2,1-b][1,3]thiazole | C11H7ClN2S

6-(4-Chlorophenyl)imidazo[2,1-b][1,3]thiazole

  • Molecular FormulaC11H7ClN2S
  • Average mass234.705 Da
  • Monoisotopic mass234.001846 Da
  • ChemSpider ID407948

More details:






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

6-(4-Chlorophenyl)imidazo[2,1-b][1,3]thiazole [ACD/IUPAC Name]
6-(4-Chlorophényl)imidazo[2,1-b][1,3]thiazole [French] [ACD/IUPAC Name]
6-(4-Chlorphenyl)imidazo[2,1-b][1,3]thiazol [German] [ACD/IUPAC Name]
Imidazo[2,1-b]thiazole, 6-(4-chlorophenyl)- [ACD/Index Name]
6-(4-Chloro-phenyl)-7H-imidazo[2,1-b]thiazole
6-(4-CHLOROPHENYL)IMIDAZO(2,1-B)(1,3)THIAZOLE
6-(4-chlorophenyl)imidazo[2,1-b]1,3-thiazoline
6-(4-Chloro-phenyl)-imidazo[2,1-b]thiazole
6-[4-CHLOROPHENYL]IMIDAZO[2,1-B][1,3]THIAZOLE
7025-30-1 [RN]
More...

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

AG-996/30947006 [DBID]
Bionet2_000092 [DBID]
ZINC00023689 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.727
Molar Refractivity: 65.0±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.90
ACD/LogD (pH 5.5): 4.05
ACD/BCF (pH 5.5): 582.89
ACD/KOC (pH 5.5): 2670.22
ACD/LogD (pH 7.4): 4.37
ACD/BCF (pH 7.4): 1237.04
ACD/KOC (pH 7.4): 5666.87
Polar Surface Area: 46 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 55.9±7.0 dyne/cm
Molar Volume: 163.5±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-007  (Modified Grain method)
    Subcooled liquid VP: 4.78E-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):  11.24
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.4692 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.99E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.962E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -7.544  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.534
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4534
   Biowin2 (Non-Linear Model)     :   0.0879
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4739  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3438  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0776
   Biowin6 (MITI Non-Linear Model):   0.0259
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2342
 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):  0.000637 Pa (4.78E-006 mm Hg)
  Log Koa (Koawin est  ): 11.534
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00471 
       Octanol/air (Koa) model:  0.0839 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.145 
       Mackay model           :  0.274 
       Octanol/air (Koa) model:  0.87 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.9488 E-12 cm3/molecule-sec
      Half-Life =     1.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.901 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.209 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3582
      Log Koc:  3.554 

 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 = 2.372 (BCF = 235.4)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  6.99E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.283E+006  hours   (5.347E+004 days)
    Half-Life from Model Lake :   1.4E+007  hours   (5.833E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       0.00604         25.8         1000       
   Water     11              900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  2.53            8.1e+003     0          
     Persistence Time: 1.88e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement