ChemSpider 2D Image | tilomisole | C17H11ClN2O2S

tilomisole

  • Molecular FormulaC17H11ClN2O2S
  • Average mass342.799 Da
  • Monoisotopic mass342.022980 Da
  • ChemSpider ID38987

More details:

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

[3-(4-Chlorophenyl)[1,3]thiazolo[3,2-a]benzimidazol-2-yl]acetic acid [ACD/IUPAC Name]
[3-(4-Chlorphenyl)[1,3]thiazolo[3,2-a]benzimidazol-2-yl]essigsäure [German] [ACD/IUPAC Name]
3-(p-Chlorophenyl)thiazolo[3,2-a]benzimidazole-2-acetic acid
58433-11-7 [RN]
Acide [3-(4-chlorophényl)[1,3]thiazolo[3,2-a]benzimidazol-2-yl]acétique [French] [ACD/IUPAC Name]
Thiazolo[3,2-a]benzimidazole-2-acetic acid, 3-(4-chlorophenyl)- [ACD/Index Name]
Tilomisol [Spanish]
tilomisole [INN] [USAN] [Wiki]
Tilomisolum [Latin]
2-[1-(4-chlorophenyl)-[1,3]thiazolo[3,2-a]benzimidazol-2-yl]acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5887 [DBID]
651G60U372 [DBID]
NSC-310633 [DBID]
UNII:651G60U372 [DBID]
UNII-651G60U372 [DBID]
Wy-18251 [DBID]

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: 1.747
Molar Refractivity: 91.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.38
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 21.97
ACD/KOC (pH 5.5): 89.40
ACD/LogD (pH 7.4): 1.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.54
Polar Surface Area: 83 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 62.3±7.0 dyne/cm
Molar Volume: 226.1±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-012  (Modified Grain method)
    Subcooled liquid VP: 3.34E-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):  0.1554
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.53191 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.60E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.715E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -13.640  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.240
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5293
   Biowin2 (Non-Linear Model)     :   0.0657
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5248  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5049  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1103
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2646
 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):  4.45E-008 Pa (3.34E-010 mm Hg)
  Log Koa (Koawin est  ): 18.240
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  67.4 
       Octanol/air (Koa) model:  4.27E+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 =  11.0147 E-12 cm3/molecule-sec
      Half-Life =     0.971 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.653 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    :  6695
      Log Koc:  3.826 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.936E+012  hours   (8.066E+010 days)
    Half-Life from Model Lake : 2.112E+013  hours   (8.799E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       1.67e-005       23.3         1000       
   Water     9.72            900          1000       
   Soil      81.1            1.8e+003     1000       
   Sediment  9.15            8.1e+003     0          
     Persistence Time: 2.02e+003 hr

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