ChemSpider 2D Image | 2-{[(2-Phenyl-1,3-oxazol-5-yl)methyl]sulfanyl}-1,3-benzothiazole | C17H12N2OS2

2-{[(2-Phenyl-1,3-oxazol-5-yl)methyl]sulfanyl}-1,3-benzothiazole

  • Molecular FormulaC17H12N2OS2
  • Average mass324.420 Da
  • Monoisotopic mass324.039093 Da
  • ChemSpider ID595016

More details:

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

2-{[(2-Phenyl-1,3-oxazol-5-yl)methyl]sulfanyl}-1,3-benzothiazol [German] [ACD/IUPAC Name]
2-{[(2-Phenyl-1,3-oxazol-5-yl)methyl]sulfanyl}-1,3-benzothiazole [ACD/IUPAC Name]
2-{[(2-Phényl-1,3-oxazol-5-yl)méthyl]sulfanyl}-1,3-benzothiazole [French] [ACD/IUPAC Name]
Benzothiazole, 2-[[(2-phenyl-5-oxazolyl)methyl]thio]- [ACD/Index Name]
2-[(2-phenyl-1,3-oxazol-5-yl)methylthio]benzothiazole

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

A1122/0052585 [DBID]
AG-205/36698025 [DBID]
ZINC00048965 [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: 523.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.8±3.0 kJ/mol
Flash Point: 270.6±32.9 °C
Index of Refraction: 1.730
Molar Refractivity: 92.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.02
ACD/LogD (pH 5.5): 4.37
ACD/BCF (pH 5.5): 1231.73
ACD/KOC (pH 5.5): 5672.67
ACD/LogD (pH 7.4): 4.37
ACD/BCF (pH 7.4): 1231.74
ACD/KOC (pH 7.4): 5672.75
Polar Surface Area: 92 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 73.1±5.0 dyne/cm
Molar Volume: 231.9±5.0 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) =  4.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-009  (Modified Grain method)
    Subcooled liquid VP: 8.23E-008 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):  0.5563
       log Kow used: 4.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22207 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.83E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.134E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.92  (KowWin est)
  Log Kaw used:  -11.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.362
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7212
   Biowin2 (Non-Linear Model)     :   0.5501
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5043  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3846  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2265
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0926
 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):  1.1E-005 Pa (8.23E-008 mm Hg)
  Log Koa (Koawin est  ): 16.362
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.273 
       Octanol/air (Koa) model:  5.65E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.908 
       Mackay model           :  0.956 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.9558 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.784 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.932 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.568E+006
      Log Koc:  6.410 

 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 = 3.087 (BCF = 1222)
       log Kow used: 4.92 (estimated)

 Volatilization from Water:
    Henry LC:  8.83E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.194E+010  hours   (4.976E+008 days)
    Half-Life from Model Lake : 1.303E+011  hours   (5.429E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              75.01  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.35  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       8.53e-006       3.57         1000       
   Water     8.51            900          1000       
   Soil      75.1            1.8e+003     1000       
   Sediment  16.4            8.1e+003     0          
     Persistence Time: 2.19e+003 hr

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