ChemSpider 2D Image | 2-[(4,5-Diphenyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-ethylphenyl)ethanone | C25H21NO2S


  • Molecular FormulaC25H21NO2S
  • Average mass399.505 Da
  • Monoisotopic mass399.129303 Da
  • ChemSpider ID1305242

More details:

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

2-[(4,5-Diphenyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-ethylphenyl)ethanon [German] [ACD/IUPAC Name]
2-[(4,5-Diphenyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-ethylphenyl)ethanone [ACD/IUPAC Name]
2-[(4,5-Diphényl-1,3-oxazol-2-yl)sulfanyl]-1-(4-éthylphényl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-[(4,5-diphenyl-2-oxazolyl)thio]-1-(4-ethylphenyl)- [ACD/Index Name]

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

ZINC01889628 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 567.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.2±3.0 kJ/mol
Flash Point: 297.2±32.9 °C
Index of Refraction: 1.660
Molar Refractivity: 117.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.73
ACD/LogD (pH 5.5): 6.14
ACD/BCF (pH 5.5): 27288.69
ACD/KOC (pH 5.5): 52102.82
ACD/LogD (pH 7.4): 6.14
ACD/BCF (pH 7.4): 27288.72
ACD/KOC (pH 7.4): 52102.88
Polar Surface Area: 68 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 60.1±5.0 dyne/cm
Molar Volume: 319.1±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) =  6.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.48E-012  (Modified Grain method)
    Subcooled liquid VP: 1.1E-009 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):  0.006113
       log Kow used: 6.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0027757 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.712E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.68  (KowWin est)
  Log Kaw used:  -11.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.696
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8750
   Biowin2 (Non-Linear Model)     :   0.7423
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2630  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1904  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2495
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6308
 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):  1.47E-007 Pa (1.1E-009 mm Hg)
  Log Koa (Koawin est  ): 17.696
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.5 
       Octanol/air (Koa) model:  1.22E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.8566 E-12 cm3/molecule-sec
      Half-Life =     0.398 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.779 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.874E+006
      Log Koc:  6.948 

 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 = 3.602 (BCF = 3999)
       log Kow used: 6.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.36E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.959E+009  hours   (2.066E+008 days)
    Half-Life from Model Lake : 5.409E+010  hours   (2.254E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.64  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.86  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       0.00105         9.56         1000       
   Water     1.99            900          1000       
   Soil      42.1            1.8e+003     1000       
   Sediment  55.9            8.1e+003     0          
     Persistence Time: 3.89e+003 hr


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