ChemSpider 2D Image | Ethyl 4-{5-[(Z)-(3-oxo[1,3]thiazolo[3,2-a]benzimidazol-2(3H)-ylidene)methyl]-2-furyl}benzoate | C23H16N2O4S

Ethyl 4-{5-[(Z)-(3-oxo[1,3]thiazolo[3,2-a]benzimidazol-2(3H)-ylidene)methyl]-2-furyl}benzoate

  • Molecular FormulaC23H16N2O4S
  • Average mass416.449 Da
  • Monoisotopic mass416.083069 Da
  • ChemSpider ID1290845
  • Double-bond stereo - Double-bond stereo


More details:






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

4-{5-[(Z)-(3-Oxo[1,3]thiazolo[3,2-a]benzimidazol-2(3H)-ylidène)méthyl]-2-furyl}benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[5-[(Z)-(3-oxothiazolo[3,2-a]benzimidazol-2(3H)-ylidene)methyl]-2-furanyl]-, ethyl ester [ACD/Index Name]
Ethyl 4-{5-[(Z)-(3-oxo[1,3]thiazolo[3,2-a]benzimidazol-2(3H)-ylidene)methyl]-2-furyl}benzoate [ACD/IUPAC Name]
Ethyl-4-{5-[(Z)-(3-oxo[1,3]thiazolo[3,2-a]benzimidazol-2(3H)-yliden)methyl]-2-furyl}benzoat [German] [ACD/IUPAC Name]
(Z)-ethyl 4-(5-((3-oxobenzo[4,5]imidazo[2,1-b]thiazol-2(3H)-ylidene)methyl)furan-2-yl)benzoate
330202-93-2 [RN]
BKRHNEVJVPBIBN-MOSHPQCFSA-N
c23h16n2o4s
ETHYL 4-[5-[(Z)-(1-OXO-[1,3]THIAZOLO[3,2-A]BENZIMIDAZOL-2-YLIDENE)METHYL]FURAN-2-YL]BENZOATE
ethyl 4-{5-[(3-oxo-1,3-thiazolidino[3,2-a]benzimidazol-2-ylidene)methyl]-2-furyl}benzoate

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

AM-879/12634001 [DBID]
BIM-0000921.P001 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 630.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.2±3.0 kJ/mol
Flash Point: 334.8±34.3 °C
Index of Refraction: 1.702
Molar Refractivity: 114.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.74
ACD/LogD (pH 5.5): 5.55
ACD/BCF (pH 5.5): 9725.18
ACD/KOC (pH 5.5): 24895.56
ACD/LogD (pH 7.4): 5.55
ACD/BCF (pH 7.4): 9725.55
ACD/KOC (pH 7.4): 24896.52
Polar Surface Area: 100 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 56.6±7.0 dyne/cm
Molar Volume: 296.7±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) =  5.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  623.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.49E-014  (Modified Grain method)
    Subcooled liquid VP: 1.75E-011 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):  0.07625
       log Kow used: 5.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.08625 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.28E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.508E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.27  (KowWin est)
  Log Kaw used:  -11.470  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.740
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7235
   Biowin2 (Non-Linear Model)     :   0.7640
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4191  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4759  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0449
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0735
 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):  2.33E-009 Pa (1.75E-011 mm Hg)
  Log Koa (Koawin est  ): 16.740
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E+003 
       Octanol/air (Koa) model:  1.35E+004 
   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 = 299.3194 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.729 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    :  8.537E+004
      Log Koc:  4.931 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.597E-002  L/mol-sec
  Kb Half-Life at pH 8:     222.988  days   
  Kb Half-Life at pH 7:       6.105  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.359 (BCF = 2284)
       log Kow used: 5.27 (estimated)

 Volatilization from Water:
    Henry LC:  8.28E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.443E+010  hours   (6.012E+008 days)
    Half-Life from Model Lake : 1.574E+011  hours   (6.559E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              84.60  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.87  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       0.0148          0.805        1000       
   Water     8.34            900          1000       
   Soil      57.9            1.8e+003     1000       
   Sediment  33.8            8.1e+003     0          
     Persistence Time: 1.87e+003 hr




                    

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