ChemSpider 2D Image | (2Z,5Z)-3-Allyl-2-[(3,5-dimethyl-1H-pyrazol-4-yl)imino]-5-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)-1,3-thiazolidin-4-one | C19H19N5OS2

(2Z,5Z)-3-Allyl-2-[(3,5-dimethyl-1H-pyrazol-4-yl)imino]-5-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)-1,3-thiazolidin-4-one

  • Molecular FormulaC19H19N5OS2
  • Average mass397.517 Da
  • Monoisotopic mass397.103088 Da
  • ChemSpider ID1373725
  • Double-bond stereo - Double-bond stereo


More details:






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

(2Z,5Z)-3-Allyl-2-[(3,5-dimethyl-1H-pyrazol-4-yl)imino]-5-(3-methyl-1,3-benzothiazol-2(3H)-yliden)-1,3-thiazolidin-4-on [German] [ACD/IUPAC Name]
(2Z,5Z)-3-Allyl-2-[(3,5-dimethyl-1H-pyrazol-4-yl)imino]-5-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)-1,3-thiazolidin-4-one [ACD/IUPAC Name]
(2Z,5Z)-3-Allyl-2-[(3,5-diméthyl-1H-pyrazol-4-yl)imino]-5-(3-méthyl-1,3-benzothiazol-2(3H)-ylidène)-1,3-thiazolidin-4-one [French] [ACD/IUPAC Name]
4-Thiazolidinone, 2-[(3,5-dimethyl-1H-pyrazol-4-yl)imino]-5-(3-methyl-2(3H)-benzothiazolylidene)-3-(2-propen-1-yl)-, (2Z,5Z)- [ACD/Index Name]
(2Z,5Z)-3-allyl-2-((3,5-dimethyl-1H-pyrazol-4-yl)imino)-5-(3-methylbenzo[d]thiazol-2(3H)-ylidene)thiazolidin-4-one
3-Allyl-2-[(3,5-dimethyl-1H-pyrazol-4-yl)imino]-5-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)-1,3-thiazolidin-4-one [ACD/IUPAC Name]
3-Allyl-2-[(Z)-3,5-dimethyl-1H-pyrazol-4-ylimino]-5-[3-methyl-3H-benzothiazol-(2Z)-ylidene]-thiazolidin-4-one
481703-77-9 [RN]
AC1LWL0I
AKOS000732602
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/36920038 [DBID]
BAS 00470947 [DBID]
MLS000029233 [DBID]
SMR000008983 [DBID]
ZINC00975188 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 523.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.7±3.0 kJ/mol
Flash Point: 270.4±32.9 °C
Index of Refraction: 1.729
Molar Refractivity: 112.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.71
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 105.89
ACD/KOC (pH 5.5): 977.10
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 106.80
ACD/KOC (pH 7.4): 985.45
Polar Surface Area: 115 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 55.2±7.0 dyne/cm
Molar Volume: 282.8±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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-013  (Modified Grain method)
    Subcooled liquid VP: 7.41E-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):  6.342
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.682E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -14.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.194
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6725
   Biowin2 (Non-Linear Model)     :   0.2663
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8620  (months      )
   Biowin4 (Primary Survey Model) :   3.0546  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2445
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2061
 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):  9.88E-009 Pa (7.41E-011 mm Hg)
  Log Koa (Koawin est  ): 17.194
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  304 
       Octanol/air (Koa) model:  3.84E+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 = 115.0919 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.115 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.375000 E-17 cm3/molecule-sec
      Half-Life =     0.833 Days (at 7E11 mol/cm3)
      Half-Life =     20.003 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    :  3.087E+004
      Log Koc:  4.490 

 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 = 1.734 (BCF = 54.17)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.165E+012  hours   (2.152E+011 days)
    Half-Life from Model Lake : 5.635E+013  hours   (2.348E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               7.30  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  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       2.39e-005       2.01         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.37            1.3e+004     0          
     Persistence Time: 2.74e+003 hr




                    

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