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Search term: MF = 'C_{28}H_{24}N_{2}O_{2}S'
ChemSpider 2D Image | (4E)-4-[(2-Methyl-2H-chromen-3-yl)methylene]-5-{[(4-methylphenyl)sulfanyl]methyl}-2-phenyl-2,4-dihydro-3H-pyrazol-3-one | C28H24N2O2S

(4E)-4-[(2-Methyl-2H-chromen-3-yl)methylene]-5-{[(4-methylphenyl)sulfanyl]methyl}-2-phenyl-2,4-dihydro-3H-pyrazol-3-one

  • Molecular FormulaC28H24N2O2S
  • Average mass452.567 Da
  • Monoisotopic mass452.155853 Da
  • ChemSpider ID12276646

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E)-4-[(2-Methyl-2H-chromen-3-yl)methylen]-5-{[(4-methylphenyl)sulfanyl]methyl}-2-phenyl-2,4-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
(4E)-4-[(2-Methyl-2H-chromen-3-yl)methylene]-5-{[(4-methylphenyl)sulfanyl]methyl}-2-phenyl-2,4-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
(4E)-4-[(2-Méthyl-2H-chromén-3-yl)méthylène]-5-{[(4-méthylphényl)sulfanyl]méthyl}-2-phényl-2,4-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
3H-Pyrazol-3-one, 2,4-dihydro-4-[(2-methyl-2H-1-benzopyran-3-yl)methylene]-5-[[(4-methylphenyl)thio]methyl]-2-phenyl-, (4E)- [ACD/Index Name]
(4E)-4-[(2-methyl-2H-chromen-3-yl)methylidene]-3-{[(4-methylphenyl)sulfanyl]methyl}-1-phenyl-4,5-dihydro-1H-pyrazol-5-one
(4E)-4-[(2-methyl-2H-chromen-3-yl)methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one
(4E)-4-[(2-methyl-2H-chromen-3-yl)methylidene]-5-{[(4-methylphenyl)sulfanyl]methyl}-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
4-[(2-methyl(2H-chromen-3-yl))methylene]-3-[(4-methylphenylthio)methyl]-1-phenyl-1,2-diazolin-5-one
879859-17-3 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 608.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.4±3.0 kJ/mol
Flash Point: 321.7±34.3 °C
Index of Refraction: 1.648
Molar Refractivity: 135.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.70
ACD/LogD (pH 5.5): 5.88
ACD/BCF (pH 5.5): 17352.49
ACD/KOC (pH 5.5): 37680.91
ACD/LogD (pH 7.4): 5.88
ACD/BCF (pH 7.4): 17352.56
ACD/KOC (pH 7.4): 37681.07
Polar Surface Area: 67 Å2
Polarizability: 53.7±0.5 10-24cm3
Surface Tension: 46.9±7.0 dyne/cm
Molar Volume: 372.4±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) =  8.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  622.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.87E-014  (Modified Grain method)
    Subcooled liquid VP: 1.9E-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):  0.0001668
       log Kow used: 8.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6736e-005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.382E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.12  (KowWin est)
  Log Kaw used:  -10.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.024
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8468
   Biowin2 (Non-Linear Model)     :   0.7697
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0881  (months      )
   Biowin4 (Primary Survey Model) :   3.2083  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2161
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5413
 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):  2.53E-009 Pa (1.9E-011 mm Hg)
  Log Koa (Koawin est  ): 19.024
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E+003 
       Octanol/air (Koa) model:  2.59E+006 
   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 = 160.1417 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.801 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    63.180000 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     26.120 Min
   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    :  8.756E+006
      Log Koc:  6.942 

 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 = 3.275 (BCF = 1884)
       log Kow used: 8.12 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.084E+009  hours   (1.702E+008 days)
    Half-Life from Model Lake : 4.455E+010  hours   (1.856E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.00325         0.342        1000       
   Water     1.39            1.44e+003    1000       
   Soil      30.6            2.88e+003    1000       
   Sediment  68              1.3e+004     0          
     Persistence Time: 4.75e+003 hr

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