ChemSpider 2D Image | (4E)-2-(1,3-Benzothiazol-2-yl)-4-{1-[(3-hydroxypropyl)amino]ethylidene}-5-(trifluoromethyl)-2,4-dihydro-3H-pyrazol-3-one | C16H15F3N4O2S

(4E)-2-(1,3-Benzothiazol-2-yl)-4-{1-[(3-hydroxypropyl)amino]ethylidene}-5-(trifluoromethyl)-2,4-dihydro-3H-pyrazol-3-one

  • Molecular FormulaC16H15F3N4O2S
  • Average mass384.376 Da
  • Monoisotopic mass384.086792 Da
  • ChemSpider ID4688892

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E)-2-(1,3-Benzothiazol-2-yl)-4-{1-[(3-hydroxypropyl)amino]ethyliden}-5-(trifluormethyl)-2,4-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
(4E)-2-(1,3-Benzothiazol-2-yl)-4-{1-[(3-hydroxypropyl)amino]ethylidene}-5-(trifluoromethyl)-2,4-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
(4E)-2-(1,3-Benzothiazol-2-yl)-4-{1-[(3-hydroxypropyl)amino]éthylidène}-5-(trifluorométhyl)-2,4-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
3H-Pyrazol-3-one, 2-(2-benzothiazolyl)-2,4-dihydro-4-[1-[(3-hydroxypropyl)amino]ethylidene]-5-(trifluoromethyl)-, (4E)- [ACD/Index Name]
(4E)-1-(1,3-benzothiazol-2-yl)-4-{1-[(3-hydroxypropyl)amino]ethylidene}-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-one
(4E)-2-(1,3-benzothiazol-2-yl)-4-[1-(3-hydroxypropylamino)ethylidene]-5-(trifluoromethyl)pyrazol-3-one
2-Benzothiazol-2-yl-4-[1-(3-hydroxy-propylamino)-ethylidene]-5-trifluoromethyl-2,4-dihydro-pyrazol-3-one
337341-16-9 [RN]

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

BAS 01257345 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 453.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.1±3.0 kJ/mol
    Flash Point: 228.0±31.5 °C
    Index of Refraction: 1.645
    Molar Refractivity: 91.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.59
    ACD/LogD (pH 5.5): 3.15
    ACD/BCF (pH 5.5): 145.71
    ACD/KOC (pH 5.5): 1228.76
    ACD/LogD (pH 7.4): 3.15
    ACD/BCF (pH 7.4): 146.63
    ACD/KOC (pH 7.4): 1236.44
    Polar Surface Area: 106 Å2
    Polarizability: 36.2±0.5 10-24cm3
    Surface Tension: 50.1±7.0 dyne/cm
    Molar Volume: 251.8±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-013  (Modified Grain method)
    Subcooled liquid VP: 2.79E-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):  5.861
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1083 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.726E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -16.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.524
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3567
   Biowin2 (Non-Linear Model)     :   0.0028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0212  (months      )
   Biowin4 (Primary Survey Model) :   3.1915  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0033
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7628
 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):  3.72E-009 Pa (2.79E-011 mm Hg)
  Log Koa (Koawin est  ): 19.524
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  806 
       Octanol/air (Koa) model:  8.2E+006 
   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 =  84.0696 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.527 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    :  3.961E+004
      Log Koc:  4.598 

 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 = 1.188 (BCF = 15.41)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.862E+014  hours   (3.276E+013 days)
    Half-Life from Model Lake : 8.577E+015  hours   (3.574E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       3.38e-007       2.71         1000       
   Water     9.64            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.502           1.3e+004     0          
     Persistence Time: 2.78e+003 hr

    Click to predict properties on the Chemicalize site


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