ChemSpider 2D Image | (2E)-2-{[3-(3-Chloro-4-ethoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methylene}[1,3]thiazolo[3,2-a]benzimidazol-3(2H)-one | C27H19ClN4O2S

(2E)-2-{[3-(3-Chloro-4-ethoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methylene}[1,3]thiazolo[3,2-a]benzimidazol-3(2H)-one

  • Molecular FormulaC27H19ClN4O2S
  • Average mass498.983 Da
  • Monoisotopic mass498.091736 Da
  • ChemSpider ID21351451
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-2-{[3-(3-Chlor-4-ethoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methylen}[1,3]thiazolo[3,2-a]benzimidazol-3(2H)-on [German] [ACD/IUPAC Name]
(2E)-2-{[3-(3-Chloro-4-ethoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methylene}[1,3]thiazolo[3,2-a]benzimidazol-3(2H)-one [ACD/IUPAC Name]
(2E)-2-{[3-(3-Chloro-4-éthoxyphényl)-1-phényl-1H-pyrazol-4-yl]méthylène}[1,3]thiazolo[3,2-a]benzimidazol-3(2H)-one [French] [ACD/IUPAC Name]
Thiazolo[3,2-a]benzimidazol-3(2H)-one, 2-[[3-(3-chloro-4-ethoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methylene]-, (2E)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 719.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.1±3.0 kJ/mol
Flash Point: 388.8±35.7 °C
Index of Refraction: 1.724
Molar Refractivity: 140.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.85
ACD/LogD (pH 5.5): 6.24
ACD/BCF (pH 5.5): 32289.50
ACD/KOC (pH 5.5): 58771.39
ACD/LogD (pH 7.4): 6.24
ACD/BCF (pH 7.4): 32290.60
ACD/KOC (pH 7.4): 58773.39
Polar Surface Area: 87 Å2
Polarizability: 55.6±0.5 10-24cm3
Surface Tension: 57.1±7.0 dyne/cm
Molar Volume: 353.4±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) =  6.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  724.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  317.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-017  (Modified Grain method)
    Subcooled liquid VP: 3.7E-014 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):  0.00161
       log Kow used: 6.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00041937 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.748E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.62  (KowWin est)
  Log Kaw used:  -16.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.859
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5876
   Biowin2 (Non-Linear Model)     :   0.1146
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8538  (months      )
   Biowin4 (Primary Survey Model) :   3.0445  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4081
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5377
 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):  4.93E-012 Pa (3.7E-014 mm Hg)
  Log Koa (Koawin est  ): 22.859
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.08E+005 
       Octanol/air (Koa) model:  1.77E+010 
   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 = 265.7672 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.977 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  8.962E+005
      Log Koc:  5.952 

 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 = 4.398 (BCF = 2.502e+004)
       log Kow used: 6.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.276E+014  hours   (3.865E+013 days)
    Half-Life from Model Lake : 1.012E+016  hours   (4.216E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              93.58  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.80  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       0.000193        0.9          1000       
   Water     1.5             1.44e+003    1000       
   Soil      44.1            2.88e+003    1000       
   Sediment  54.4            1.3e+004     0          
     Persistence Time: 5.89e+003 hr




                    

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