ChemSpider 2D Image | 2-[(4,5-Diphenyl-1,3-oxazol-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide | C21H17N3O3S

2-[(4,5-Diphenyl-1,3-oxazol-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

  • Molecular FormulaC21H17N3O3S
  • Average mass391.443 Da
  • Monoisotopic mass391.099060 Da
  • ChemSpider ID1091626

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

2-[(4,5-Diphenyl-1,3-oxazol-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamid [German] [ACD/IUPAC Name]
2-[(4,5-Diphenyl-1,3-oxazol-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide [ACD/IUPAC Name]
2-[(4,5-Diphényl-1,3-oxazol-2-yl)sulfanyl]-N-(5-méthyl-1,2-oxazol-3-yl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(4,5-diphenyl-2-oxazolyl)thio]-N-(5-methyl-3-isoxazolyl)- [ACD/Index Name]
2-(4,5-Diphenyl-oxazol-2-ylsulfanyl)-N-(5-methyl-isoxazol-3-yl)-acetamide
2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-N-(5-methyl-3-isoxazolyl)acetamide
2-[(4,5-diphenyl-1,3-oxazol-2-yl)thio]-N-(5-methyl-3-isoxazolyl)acetamide
2-[(4,5-diphenyl-1,3-oxazol-2-yl)thio]-N-(5-methylisoxazol-3-yl)acetamide
665024-57-7 [RN]
AC1LP68I
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-919/41439855 [DBID]
ZINC01125760 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.673
    Molar Refractivity: 107.1±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.59
    ACD/LogD (pH 5.5): 4.16
    ACD/BCF (pH 5.5): 858.73
    ACD/KOC (pH 5.5): 4381.82
    ACD/LogD (pH 7.4): 4.16
    ACD/BCF (pH 7.4): 858.62
    ACD/KOC (pH 7.4): 4381.28
    Polar Surface Area: 106 Å2
    Polarizability: 42.5±0.5 10-24cm3
    Surface Tension: 70.2±5.0 dyne/cm
    Molar Volume: 285.8±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-013  (Modified Grain method)
    Subcooled liquid VP: 6.54E-011 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):  1.838
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.80222 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.904E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -16.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.147
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0822
   Biowin2 (Non-Linear Model)     :   0.9868
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2491  (months      )
   Biowin4 (Primary Survey Model) :   3.4297  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1445
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6909
 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):  8.72E-009 Pa (6.54E-011 mm Hg)
  Log Koa (Koawin est  ): 20.147
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  344 
       Octanol/air (Koa) model:  3.44E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.7546 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.743 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.054E+006
      Log Koc:  6.313 

 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 = 2.252 (BCF = 178.8)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.817E+014  hours   (4.09E+013 days)
    Half-Life from Model Lake : 1.071E+016  hours   (4.462E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       1.35e-007       1.49         1000       
   Water     8.71            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.72            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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