ChemSpider 2D Image | (2E)-2-{[1-(4-Fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}[1,3]thiazolo[3,2-a]benzimidazol-3(2H)-one | C22H16FN3OS

(2E)-2-{[1-(4-Fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}[1,3]thiazolo[3,2-a]benzimidazol-3(2H)-one

  • Molecular FormulaC22H16FN3OS
  • Average mass389.445 Da
  • Monoisotopic mass389.099823 Da
  • ChemSpider ID1295815

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-{[1-(4-Fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}[1,3]thiazolo[3,2-a]benzimidazol-3(2H)-one [ACD/IUPAC Name]
(2E)-2-{[1-(4-Fluorophényl)-2,5-diméthyl-1H-pyrrol-3-yl]méthylène}[1,3]thiazolo[3,2-a]benzimidazol-3(2H)-one [French] [ACD/IUPAC Name]
(2E)-2-{[1-(4-Fluorphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylen}[1,3]thiazolo[3,2-a]benzimidazol-3(2H)-on [German] [ACD/IUPAC Name]
Thiazolo[3,2-a]benzimidazol-3(2H)-one, 2-[[1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene]-, (2E)- [ACD/Index Name]
(2E)-2-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
340211-80-5 [RN]

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

ZINC01830851 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 584.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.4±3.0 kJ/mol
    Flash Point: 307.5±32.9 °C
    Index of Refraction: 1.707
    Molar Refractivity: 110.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 6.77
    ACD/LogD (pH 5.5): 5.63
    ACD/BCF (pH 5.5): 11239.20
    ACD/KOC (pH 5.5): 27612.05
    ACD/LogD (pH 7.4): 5.63
    ACD/BCF (pH 7.4): 11239.77
    ACD/KOC (pH 7.4): 27613.45
    Polar Surface Area: 65 Å2
    Polarizability: 43.7±0.5 10-24cm3
    Surface Tension: 51.3±7.0 dyne/cm
    Molar Volume: 283.3±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) =  5.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.16E-013  (Modified Grain method)
    Subcooled liquid VP: 1.59E-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):  0.04322
       log Kow used: 5.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.033136 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.118E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.76  (KowWin est)
  Log Kaw used:  -13.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.107
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1385
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7819  (months      )
   Biowin4 (Primary Survey Model) :   3.1623  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2660
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8399
 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):  2.12E-008 Pa (1.59E-010 mm Hg)
  Log Koa (Koawin est  ): 19.107
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  142 
       Octanol/air (Koa) model:  3.14E+006 
   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 = 430.6870 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.881 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
   Reaction With Nitrate Radicals May Be Important!
   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    :  4.465E+005
      Log Koc:  5.650 

 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 = 3.732 (BCF = 5396)
       log Kow used: 5.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.05E+012  hours   (4.377E+010 days)
    Half-Life from Model Lake : 1.146E+013  hours   (4.774E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              90.80  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.04  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       3e-005          0.57         1000       
   Water     3.08            1.44e+003    1000       
   Soil      54.8            2.88e+003    1000       
   Sediment  42.1            1.3e+004     0          
     Persistence Time: 4.79e+003 hr

    Click to predict properties on the Chemicalize site


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