ChemSpider 2D Image | (5Z)-2-Anilino-5-[(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)methylene]-1,3-thiazol-4(5H)-one | C22H19N3OS

(5Z)-2-Anilino-5-[(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)methylene]-1,3-thiazol-4(5H)-one

  • Molecular FormulaC22H19N3OS
  • Average mass373.471 Da
  • Monoisotopic mass373.124878 Da
  • ChemSpider ID4780684
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E,5Z)-5-[(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)methylidene]-2-(phenylimino)-2,5-dihydro-1,3-thiazol-4-ol
(5Z)-2-Anilino-5-[(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)methylen]-1,3-thiazol-4(5H)-on [German] [ACD/IUPAC Name]
(5Z)-2-Anilino-5-[(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)methylene]-1,3-thiazol-4(5H)-one [ACD/IUPAC Name]
(5Z)-2-Anilino-5-[(2,5-diméthyl-1-phényl-1H-pyrrol-3-yl)méthylène]-1,3-thiazol-4(5H)-one [French] [ACD/IUPAC Name]
4(5H)-Thiazolone, 5-[(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)methylene]-2-(phenylamino)-, (5Z)- [ACD/Index Name]
(2E,5Z)-5-[(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)methylidene]-2-(phenylimino)-1,3-thiazolidin-4-one
GNF-PF-3958
GNF-PF-5649

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

Density: 1.2±0.1 g/cm3
Boiling Point: 551.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.1±3.0 kJ/mol
Flash Point: 287.0±32.9 °C
Index of Refraction: 1.662
Molar Refractivity: 112.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.83
ACD/LogD (pH 5.5): 5.18
ACD/BCF (pH 5.5): 5098.98
ACD/KOC (pH 5.5): 15682.16
ACD/LogD (pH 7.4): 5.18
ACD/BCF (pH 7.4): 5099.10
ACD/KOC (pH 7.4): 15682.54
Polar Surface Area: 72 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 48.3±7.0 dyne/cm
Molar Volume: 302.8±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) =  4.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.58E-012  (Modified Grain method)
    Subcooled liquid VP: 9.48E-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):  0.2628
       log Kow used: 4.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.086309 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.49E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.564E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.95  (KowWin est)
  Log Kaw used:  -16.460  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.410
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7015
   Biowin2 (Non-Linear Model)     :   0.6343
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1332  (months      )
   Biowin4 (Primary Survey Model) :   3.0732  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3771
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8722
 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):  1.26E-007 Pa (9.48E-010 mm Hg)
  Log Koa (Koawin est  ): 21.410
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.7 
       Octanol/air (Koa) model:  6.31E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 232.3870 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.552 Hrs
   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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.957E+006
      Log Koc:  6.695 

 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 = 3.114 (BCF = 1299)
       log Kow used: 4.95 (estimated)

 Volatilization from Water:
    Henry LC:  8.49E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.333E+015  hours   (5.553E+013 days)
    Half-Life from Model Lake : 1.454E+016  hours   (6.058E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              76.05  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.39  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       5.02e-009       1.02         1000       
   Water     6.35            1.44e+003    1000       
   Soil      76.3            2.88e+003    1000       
   Sediment  17.4            1.3e+004     0          
     Persistence Time: 3.44e+003 hr




                    

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