ChemSpider 2D Image | (5E)-2-[(2,3-Dichlorophenyl)amino]-5-{[2,5-dimethyl-1-(4-pyridinyl)-1H-pyrrol-3-yl]methylene}-1,3-thiazol-4(5H)-one | C21H16Cl2N4OS

(5E)-2-[(2,3-Dichlorophenyl)amino]-5-{[2,5-dimethyl-1-(4-pyridinyl)-1H-pyrrol-3-yl]methylene}-1,3-thiazol-4(5H)-one

  • Molecular FormulaC21H16Cl2N4OS
  • Average mass443.349 Da
  • Monoisotopic mass442.042175 Da
  • ChemSpider ID12511724

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-2-[(2,3-Dichlorophenyl)amino]-5-{[2,5-dimethyl-1-(4-pyridinyl)-1H-pyrrol-3-yl]methylene}-1,3-thiazol-4(5H)-one [ACD/IUPAC Name]
(5E)-2-[(2,3-Dichlorophényl)amino]-5-{[2,5-diméthyl-1-(4-pyridinyl)-1H-pyrrol-3-yl]méthylène}-1,3-thiazol-4(5H)-one [French] [ACD/IUPAC Name]
(5E)-2-[(2,3-Dichlorphenyl)amino]-5-{[2,5-dimethyl-1-(4-pyridinyl)-1H-pyrrol-3-yl]methylen}-1,3-thiazol-4(5H)-on [German] [ACD/IUPAC Name]
4(5H)-Thiazolone, 2-[(2,3-dichlorophenyl)amino]-5-[[2,5-dimethyl-1-(4-pyridinyl)-1H-pyrrol-3-yl]methylene]-, (5E)- [ACD/Index Name]
2-(2,3-Dichloro-phenylimino)-5-(2,5-dimethyl-1-pyridin-4-yl-1H-pyrrol-3-ylmethylene)-thiazolidin-4-one
2-[(2,3-dichlorophenyl)azamethylene]-5-[(2,5-dimethyl-1-(4-pyridyl)pyrrol-3-yl)methylene]-1,3-thiazolidin-4-one
2-[(2,3-dichlorophenyl)imino]-5-{[2,5-dimethyl-1-(4-pyridinyl)-1H-pyrrol-3-yl]methylene}-1,3-thiazolidin-4-one

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

Density: 1.4±0.0 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.699
Molar Refractivity: 119.7±0.0 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.57
ACD/LogD (pH 5.5): 4.55
ACD/BCF (pH 5.5): 1696.65
ACD/KOC (pH 5.5): 7085.22
ACD/LogD (pH 7.4): 4.15
ACD/BCF (pH 7.4): 673.74
ACD/KOC (pH 7.4): 2813.57
Polar Surface Area: 85 Å2
Polarizability: 47.5±0.0 10-24cm3
Surface Tension: 53.2±0.0 dyne/cm
Molar Volume: 310.0±0.0 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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.23E-014  (Modified Grain method)
    Subcooled liquid VP: 1.64E-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):  0.3459
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46.869 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.10E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.447E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -19.603  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.903
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3366
   Biowin2 (Non-Linear Model)     :   0.0060
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3881  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9270  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3465
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4758
 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):  2.19E-009 Pa (1.64E-011 mm Hg)
  Log Koa (Koawin est  ): 23.903
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.37E+003 
       Octanol/air (Koa) model:  1.96E+011 
   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 = 237.8870 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.540 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.252E+007
      Log Koc:  7.098 

 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 = 2.615 (BCF = 411.7)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  6.1E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.021E+018  hours   (8.421E+016 days)
    Half-Life from Model Lake : 2.205E+019  hours   (9.186E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       1.02e-010       0.997        1000       
   Water     3.77            4.32e+003    1000       
   Soil      92.7            8.64e+003    1000       
   Sediment  3.51            3.89e+004    0          
     Persistence Time: 8.37e+003 hr

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