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Search term: WDOKLEASYJIRQS-MHWRWJLKSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | (2E)-2-(6-Methoxy-3-methyl-1,3-benzothiazol-2(3H)-ylidene)-1-(4-pyridinyl)ethanone | C16H14N2O2S

(2E)-2-(6-Methoxy-3-methyl-1,3-benzothiazol-2(3H)-ylidene)-1-(4-pyridinyl)ethanone

  • Molecular FormulaC16H14N2O2S
  • Average mass298.360 Da
  • Monoisotopic mass298.077606 Da
  • ChemSpider ID1607139

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-(6-Methoxy-3-methyl-1,3-benzothiazol-2(3H)-yliden)-1-(4-pyridinyl)ethanon [German] [ACD/IUPAC Name]
(2E)-2-(6-Methoxy-3-methyl-1,3-benzothiazol-2(3H)-ylidene)-1-(4-pyridinyl)ethanone [ACD/IUPAC Name]
(2E)-2-(6-Méthoxy-3-méthyl-1,3-benzothiazol-2(3H)-ylidène)-1-(4-pyridinyl)éthanone [French] [ACD/IUPAC Name]
(2E)-2-(6-Methoxy-3-methyl-1,3-benzothiazol-2(3H)-ylidene)-1-(pyridin-4-yl)ethanone
Ethanone, 2-(6-methoxy-3-methyl-2(3H)-benzothiazolylidene)-1-(4-pyridinyl)-, (2E)- [ACD/Index Name]
(2E)-2-(6-METHOXY-3-METHYL-1,3-BENZOTHIAZOL-2-YLIDENE)-1-PYRIDIN-4-YLETHANONE
2-(6-methoxy-3-methyl(3-hydrobenzothiazol-2-ylidene))-1-(4-pyridyl)ethan-1-one
2-(6-Methoxy-3-methyl-3H-benzothiazol-2-ylidene)-1-pyridin-4-yl-ethanone

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

Density: 1.3±0.1 g/cm3
Boiling Point: 448.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.7±3.0 kJ/mol
Flash Point: 225.2±28.7 °C
Index of Refraction: 1.701
Molar Refractivity: 86.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.40
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 92.03
ACD/KOC (pH 5.5): 885.80
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 92.06
ACD/KOC (pH 7.4): 886.10
Polar Surface Area: 68 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 63.2±3.0 dyne/cm
Molar Volume: 222.9±3.0 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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.85E-008  (Modified Grain method)
    Subcooled liquid VP: 2.52E-006 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):  32.2
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6549.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.351E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -9.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.248
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3844
   Biowin2 (Non-Linear Model)     :   0.0358
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9903  (months      )
   Biowin4 (Primary Survey Model) :   3.1654  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0837
   Biowin6 (MITI Non-Linear Model):   0.0131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7123
 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):  0.000336 Pa (2.52E-006 mm Hg)
  Log Koa (Koawin est  ): 12.248
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00893 
       Octanol/air (Koa) model:  0.435 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.244 
       Mackay model           :  0.417 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.2044 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.377 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.33 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1328
      Log Koc:  3.123 

 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 = 0.796 (BCF = 6.251)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.833E+007  hours   (2.847E+006 days)
    Half-Life from Model Lake : 7.454E+008  hours   (3.106E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.95  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       0.000107        2.71         1000       
   Water     10.6            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.284           1.3e+004     0          
     Persistence Time: 2.69e+003 hr

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