ChemSpider 2D Image | (2Z)-3-Methyl-2-{(2E)-[3-(trifluoromethyl)benzylidene]hydrazono}-2,3-dihydro-1,3-benzothiazole | C16H12F3N3S

(2Z)-3-Methyl-2-{(2E)-[3-(trifluoromethyl)benzylidene]hydrazono}-2,3-dihydro-1,3-benzothiazole

  • Molecular FormulaC16H12F3N3S
  • Average mass335.347 Da
  • Monoisotopic mass335.070404 Da
  • ChemSpider ID4506616

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-3-Methyl-2-{(2E)-[3-(trifluormethyl)benzyliden]hydrazono}-2,3-dihydro-1,3-benzothiazol [German] [ACD/IUPAC Name]
(2Z)-3-Methyl-2-{(2E)-[3-(trifluoromethyl)benzylidene]hydrazono}-2,3-dihydro-1,3-benzothiazole [ACD/IUPAC Name]
(2Z)-3-Méthyl-2-{(2E)-[3-(trifluorométhyl)benzylidène]hydrazono}-2,3-dihydro-1,3-benzothiazole [French] [ACD/IUPAC Name]
Benzaldehyde, 3-(trifluoromethyl)-, 2-[(2Z)-3-methyl-2(3H)-benzothiazolylidene]hydrazone [ACD/Index Name]
(2Z)-3-methyl-2-{(2E)-[3-(trifluoromethyl)benzylidene]hydrazinylidene}-2,3-dihydro-1,3-benzothiazole
(E)-3-methyl-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-benzothiazol-2-imine
3-(trifluoromethyl)benzaldehyde (3-methyl-1,3-benzothiazol-2(3H)-ylidene)hydrazone
399011-11-1 [RN]
N-(3-Methyl-3H-benzothiazol-2-ylidene)-N'-(3-trifluoromethyl-benzylidene)-hydrazine

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

BIM-0047582.P001 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 438.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.5±3.0 kJ/mol
    Flash Point: 218.9±31.5 °C
    Index of Refraction: 1.601
    Molar Refractivity: 86.5±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.05
    ACD/LogD (pH 5.5): 4.64
    ACD/BCF (pH 5.5): 1928.09
    ACD/KOC (pH 5.5): 7632.33
    ACD/LogD (pH 7.4): 4.67
    ACD/BCF (pH 7.4): 2095.84
    ACD/KOC (pH 7.4): 8296.35
    Polar Surface Area: 53 Å2
    Polarizability: 34.3±0.5 10-24cm3
    Surface Tension: 40.9±7.0 dyne/cm
    Molar Volume: 252.6±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) =  5.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.4E-007  (Modified Grain method)
    Subcooled liquid VP: 1.35E-005 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):  0.09595
       log Kow used: 5.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.022484 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.67E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.863E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.74  (KowWin est)
  Log Kaw used:  -5.719  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.459
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0675
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9451  (months      )
   Biowin4 (Primary Survey Model) :   3.0895  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1770
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0262
 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):  0.0018 Pa (1.35E-005 mm Hg)
  Log Koa (Koawin est  ): 11.459
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00167 
       Octanol/air (Koa) model:  0.0706 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0568 
       Mackay model           :  0.118 
       Octanol/air (Koa) model:  0.85 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.9126 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.367 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0872 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.627E+005
      Log Koc:  5.420 

 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 = 3.716 (BCF = 5204)
       log Kow used: 5.74 (estimated)

 Volatilization from Water:
    Henry LC:  4.67E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.296E+004  hours   (956.7 days)
    Half-Life from Model Lake : 2.506E+005  hours   (1.044E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              90.65  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.89  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       0.0295          2.73         1000       
   Water     3.89            1.44e+003    1000       
   Soil      44.7            2.88e+003    1000       
   Sediment  51.3            1.3e+004     0          
     Persistence Time: 3.56e+003 hr

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