ChemSpider 2D Image | 2-Benzothiazol-2-yl-4-(1-hydroxy-ethylidene)-5-phenyl-2,4-dihydro-pyrazol-3-one | C18H13N3O2S

2-Benzothiazol-2-yl-4-(1-hydroxy-ethylidene)-5-phenyl-2,4-dihydro-pyrazol-3-one

  • Molecular FormulaC18H13N3O2S
  • Average mass335.380 Da
  • Monoisotopic mass335.072845 Da
  • ChemSpider ID13047038

  • Double-bond stereo - Double-bond stereo

More details:

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

(4Z)-2-(1,3-Benzothiazol-2-yl)-4-(1-hydroxyethyliden)-5-phenyl-2,4-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
(4Z)-2-(1,3-Benzothiazol-2-yl)-4-(1-hydroxyethylidene)-5-phenyl-2,4-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
(4Z)-2-(1,3-Benzothiazol-2-yl)-4-(1-hydroxyéthylidène)-5-phényl-2,4-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
2-Benzothiazol-2-yl-4-(1-hydroxy-ethylidene)-5-phenyl-2,4-dihydro-pyrazol-3-one
3H-Pyrazol-3-one, 2-(2-benzothiazolyl)-2,4-dihydro-4-(1-hydroxyethylidene)-5-phenyl-, (4Z)- [ACD/Index Name]
(4Z)-2-(1,3-BENZOTHIAZOL-2-YL)-4-(1-HYDROXYETHYLIDENE)-5-PHENYLPYRAZOL-3-ONE
(Z)-1-(benzo[d]thiazol-2-yl)-4-(1-hydroxyethylidene)-3-phenyl-1H-pyrazol-5(4H)-one
1-benzothiazol-2-yl-4-(hydroxyethylidene)-3-phenyl-1,2-diazolin-5-one
2-(1,3-benzothiazol-2-yl)-4-(1-hydroxyethylidene)-5-phenyl-2,4-dihydro-3H-pyrazol-3-one
309923-58-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01849571 [DBID]
CBMicro_042787 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 486.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.2±3.0 kJ/mol
    Flash Point: 248.0±31.5 °C
    Index of Refraction: 1.732
    Molar Refractivity: 94.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.00
    ACD/LogD (pH 5.5): 2.32
    ACD/BCF (pH 5.5): 23.08
    ACD/KOC (pH 5.5): 206.86
    ACD/LogD (pH 7.4): 0.56
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.56
    Polar Surface Area: 94 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 59.4±7.0 dyne/cm
    Molar Volume: 236.7±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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-014  (Modified Grain method)
    Subcooled liquid VP: 2.7E-012 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):  3.594
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.59502 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.547E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -14.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.245
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8747
   Biowin2 (Non-Linear Model)     :   0.7619
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6400  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4982  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0501
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2486
 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):  3.6E-010 Pa (2.7E-012 mm Hg)
  Log Koa (Koawin est  ): 18.245
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.33E+003 
       Octanol/air (Koa) model:  4.32E+005 
   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 =  87.6475 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.464 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  3.064E+004
      Log Koc:  4.486 

 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 = 2.297 (BCF = 198.3)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.928E+012  hours   (4.137E+011 days)
    Half-Life from Model Lake : 1.083E+014  hours   (4.513E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              25.31  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.02  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       0.000413        2.61         1000       
   Water     11.1            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  2.02            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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