ChemSpider 2D Image | (4E)-5-(3-Chlorophenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(2-thienyl)methylene]-2,3-pyrrolidinedione | C24H17ClN2O3S2

(4E)-5-(3-Chlorophenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(2-thienyl)methylene]-2,3-pyrrolidinedione

  • Molecular FormulaC24H17ClN2O3S2
  • Average mass480.986 Da
  • Monoisotopic mass480.036896 Da
  • ChemSpider ID21351452
  • Double-bond stereo - Double-bond stereo


More details:






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

(4E)-5-(3-Chlorophenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(2-thienyl)methylene]-2,3-pyrrolidinedione [ACD/IUPAC Name]
(4E)-5-(3-Chlorophényl)-1-(6-éthyl-1,3-benzothiazol-2-yl)-4-[hydroxy(2-thiényl)méthylène]-2,3-pyrrolidinedione [French] [ACD/IUPAC Name]
(4E)-5-(3-Chlorophenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(2-thienyl)methylene]pyrrolidine-2,3-dione
(4E)-5-(3-Chlorphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(2-thienyl)methylen]-2,3-pyrrolidindion [German] [ACD/IUPAC Name]
2,3-Pyrrolidinedione, 5-(3-chlorophenyl)-1-(6-ethyl-2-benzothiazolyl)-4-(hydroxy-2-thienylmethylene)-, (4E)- [ACD/Index Name]
(4E)-5-(3-chlorophenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(thiophen-2-yl)methylidene]pyrrolidine-2,3-dione

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

Density: 1.5±0.1 g/cm3
Boiling Point: 669.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.4±3.0 kJ/mol
Flash Point: 358.8±34.3 °C
Index of Refraction: 1.738
Molar Refractivity: 129.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.03
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 361.17
ACD/KOC (pH 5.5): 1193.51
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 6.23
ACD/KOC (pH 7.4): 20.59
Polar Surface Area: 127 Å2
Polarizability: 51.2±0.5 10-24cm3
Surface Tension: 73.5±3.0 dyne/cm
Molar Volume: 320.9±3.0 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) =  6.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  701.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  306.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.02E-020  (Modified Grain method)
    Subcooled liquid VP: 8.56E-017 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):  0.004781
       log Kow used: 6.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0015827 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiophenes
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.93E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.969E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.20  (KowWin est)
  Log Kaw used:  -18.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.815
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7597
   Biowin2 (Non-Linear Model)     :   0.1899
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9606  (months      )
   Biowin4 (Primary Survey Model) :   3.2548  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4077
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1239
 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):  1.14E-014 Pa (8.56E-017 mm Hg)
  Log Koa (Koawin est  ): 24.815
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.63E+008 
       Octanol/air (Koa) model:  1.6E+012 
   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 =  79.2751 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.619 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 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    :  6.418E+004
      Log Koc:  4.807 

 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 = 4.076 (BCF = 1.191e+004)
       log Kow used: 6.20 (estimated)

 Volatilization from Water:
    Henry LC:  5.93E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.165E+017  hours   (9.022E+015 days)
    Half-Life from Model Lake : 2.362E+018  hours   (9.842E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              92.84  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.07  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       0.00035         1.24         1000       
   Water     2               1.44e+003    1000       
   Soil      47.3            2.88e+003    1000       
   Sediment  50.7            1.3e+004     0          
     Persistence Time: 5.47e+003 hr




                    

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