ChemSpider 2D Image | 2-(1,3-Benzoxazol-2-ylsulfanyl)-1-(4-methoxyphenyl)ethanone | C16H13NO3S

2-(1,3-Benzoxazol-2-ylsulfanyl)-1-(4-methoxyphenyl)ethanone

  • Molecular FormulaC16H13NO3S
  • Average mass299.344 Da
  • Monoisotopic mass299.061615 Da
  • ChemSpider ID654150

More details:

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

2-(1,3-Benzoxazol-2-ylsulfanyl)-1-(4-methoxyphenyl)ethanon [German] [ACD/IUPAC Name]
2-(1,3-Benzoxazol-2-ylsulfanyl)-1-(4-methoxyphenyl)ethanone [ACD/IUPAC Name]
2-(1,3-Benzoxazol-2-ylsulfanyl)-1-(4-méthoxyphényl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-(2-benzoxazolylthio)-1-(4-methoxyphenyl)- [ACD/Index Name]
112632-96-9 [RN]
2-(1,3-benzoxazol-2-ylthio)-1-(4-methoxyphenyl)ethanone
2-(Benzooxazol-2-ylsulfanyl)-1-(4-methoxy-phenyl)-ethanone
300375-21-7 [RN]
MFCD00540021

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

IFLab1_000244 [DBID]
ZINC00193942 [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: 489.3±51.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.6±3.0 kJ/mol
    Flash Point: 249.7±30.4 °C
    Index of Refraction: 1.660
    Molar Refractivity: 83.1±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.41
    ACD/LogD (pH 5.5): 3.58
    ACD/BCF (pH 5.5): 311.51
    ACD/KOC (pH 5.5): 2120.46
    ACD/LogD (pH 7.4): 3.58
    ACD/BCF (pH 7.4): 311.52
    ACD/KOC (pH 7.4): 2120.50
    Polar Surface Area: 78 Å2
    Polarizability: 32.9±0.5 10-24cm3
    Surface Tension: 61.2±5.0 dyne/cm
    Molar Volume: 225.1±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.63E-008  (Modified Grain method)
    Subcooled liquid VP: 1.57E-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):  8.637
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.064 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.111E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -11.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.890
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7438
   Biowin2 (Non-Linear Model)     :   0.6349
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4571  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4708  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2501
   Biowin6 (MITI Non-Linear Model):   0.0724
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1948
 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):  0.000209 Pa (1.57E-006 mm Hg)
  Log Koa (Koawin est  ): 14.890
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0143 
       Octanol/air (Koa) model:  191 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.341 
       Mackay model           :  0.534 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.9197 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.529 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.438 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.539E+004
      Log Koc:  4.187 

 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 = 1.306 (BCF = 20.23)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.411E+009  hours   (2.671E+008 days)
    Half-Life from Model Lake : 6.994E+010  hours   (2.914E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       1.94e-006       3.06         1000       
   Water     11.3            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.32            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

    Click to predict properties on the Chemicalize site


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