ChemSpider 2D Image | (4E)-2-Phenyl-4-{[1-phenyl-3-(2-thienyl)-1H-pyrazol-4-yl]methylene}-1,3-oxazol-5(4H)-one | C23H15N3O2S

(4E)-2-Phenyl-4-{[1-phenyl-3-(2-thienyl)-1H-pyrazol-4-yl]methylene}-1,3-oxazol-5(4H)-one

  • Molecular FormulaC23H15N3O2S
  • Average mass397.449 Da
  • Monoisotopic mass397.088501 Da
  • ChemSpider ID1635997

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E)-2-Phenyl-4-{[1-phenyl-3-(2-thienyl)-1H-pyrazol-4-yl]methylen}-1,3-oxazol-5(4H)-on [German] [ACD/IUPAC Name]
(4E)-2-Phenyl-4-{[1-phenyl-3-(2-thienyl)-1H-pyrazol-4-yl]methylene}-1,3-oxazol-5(4H)-one [ACD/IUPAC Name]
(4E)-2-Phényl-4-{[1-phényl-3-(2-thiényl)-1H-pyrazol-4-yl]méthylène}-1,3-oxazol-5(4H)-one [French] [ACD/IUPAC Name]
5(4H)-Oxazolone, 2-phenyl-4-[[1-phenyl-3-(2-thienyl)-1H-pyrazol-4-yl]methylene]-, (4E)- [ACD/Index Name]

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

ZINC01036630 [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: 587.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.7±3.0 kJ/mol
Flash Point: 309.2±32.9 °C
Index of Refraction: 1.704
Molar Refractivity: 115.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.74
ACD/LogD (pH 5.5): 4.62
ACD/BCF (pH 5.5): 1905.99
ACD/KOC (pH 5.5): 7753.66
ACD/LogD (pH 7.4): 4.62
ACD/BCF (pH 7.4): 1905.99
ACD/KOC (pH 7.4): 7753.67
Polar Surface Area: 85 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 55.9±7.0 dyne/cm
Molar Volume: 298.6±7.0 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) =  4.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-013  (Modified Grain method)
    Subcooled liquid VP: 5.19E-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):  0.2071
       log Kow used: 4.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010477 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.17E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.333E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.90  (KowWin est)
  Log Kaw used:  -11.887  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.787
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9887
   Biowin2 (Non-Linear Model)     :   0.9936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5051  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5130  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0053
   Biowin6 (MITI Non-Linear Model):   0.0082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0348
 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):  6.92E-009 Pa (5.19E-011 mm Hg)
  Log Koa (Koawin est  ): 16.787
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  434 
       Octanol/air (Koa) model:  1.5E+004 
   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 =  66.6673 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.925 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  8.715E+005
      Log Koc:  5.940 

 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 = 3.074 (BCF = 1185)
       log Kow used: 4.90 (estimated)

 Volatilization from Water:
    Henry LC:  3.17E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.682E+010  hours   (1.534E+009 days)
    Half-Life from Model Lake : 4.017E+011  hours   (1.674E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              74.28  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.63  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       0.00572         2.98         1000       
   Water     8.83            900          1000       
   Soil      74.9            1.8e+003     1000       
   Sediment  16.2            8.1e+003     0          
     Persistence Time: 2.1e+003 hr

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