ChemSpider 2D Image | (2Z)-2-(3-Methyl-1,3-benzothiazol-2(3H)-ylidene)-1-phenylethanone | C16H13NOS

(2Z)-2-(3-Methyl-1,3-benzothiazol-2(3H)-ylidene)-1-phenylethanone

  • Molecular FormulaC16H13NOS
  • Average mass267.345 Da
  • Monoisotopic mass267.071777 Da
  • ChemSpider ID4733437

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-(3-Methyl-1,3-benzothiazol-2(3H)-yliden)-1-phenylethanon [German] [ACD/IUPAC Name]
(2Z)-2-(3-Methyl-1,3-benzothiazol-2(3H)-ylidene)-1-phenylethanone [ACD/IUPAC Name]
(2Z)-2-(3-Méthyl-1,3-benzothiazol-2(3H)-ylidène)-1-phényléthanone [French] [ACD/IUPAC Name]
Ethanone, 2-(3-methyl-2(3H)-benzothiazolylidene)-1-phenyl-, (2Z)- [ACD/Index Name]
(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone
(Z)-2-(3-methylbenzo[d]thiazol-2(3H)-ylidene)-1-phenylethanone
2-(3-methyl(3-hydrobenzothiazol-2-ylidene))-1-phenylethan-1-one
2-(3-Methyl-3H-benzothiazol-2-ylidene)-1-phenyl-ethanone
2-(3-Methylbenzo[d]thiazol-2(3H)-ylidene)-1-phenylethanone
2783-70-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC05248286 [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: 376.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.4±3.0 kJ/mol
Flash Point: 181.6±27.9 °C
Index of Refraction: 1.723
Molar Refractivity: 81.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.74
ACD/LogD (pH 5.5): 3.66
ACD/BCF (pH 5.5): 355.29
ACD/KOC (pH 5.5): 2329.74
ACD/LogD (pH 7.4): 3.66
ACD/BCF (pH 7.4): 355.29
ACD/KOC (pH 7.4): 2329.74
Polar Surface Area: 46 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 60.7±3.0 dyne/cm
Molar Volume: 205.7±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.68E-007  (Modified Grain method)
    Subcooled liquid VP: 1.29E-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):  5.497
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68.315 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 :   1.91E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.275E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -5.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.247
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5499
   Biowin2 (Non-Linear Model)     :   0.1592
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3531  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1567  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0302
   Biowin6 (MITI Non-Linear Model):   0.0168
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4244
 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):  0.00172 Pa (1.29E-005 mm Hg)
  Log Koa (Koawin est  ): 9.247
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00174 
       Octanol/air (Koa) model:  0.000434 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0593 
       Mackay model           :  0.122 
       Octanol/air (Koa) model:  0.0335 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.9170 E-12 cm3/molecule-sec
      Half-Life =     0.370 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.439 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): 0.0909 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1866
      Log Koc:  3.271 

 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 = 1.649 (BCF = 44.55)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5014  hours   (208.9 days)
    Half-Life from Model Lake : 5.483E+004  hours   (2285 days)

 Removal In Wastewater Treatment:
    Total removal:              36.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.253           8.4          1000       
   Water     15.4            900          1000       
   Soil      79.2            1.8e+003     1000       
   Sediment  5.05            8.1e+003     0          
     Persistence Time: 1.22e+003 hr

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