ChemSpider 2D Image | 5,5-Dimethyl-2-{[3-(4-methylphenyl)-1-phenyl-1H-pyrazol-4-yl]methylene}-1,3-cyclohexanedione | C25H24N2O2

5,5-Dimethyl-2-{[3-(4-methylphenyl)-1-phenyl-1H-pyrazol-4-yl]methylene}-1,3-cyclohexanedione

  • Molecular FormulaC25H24N2O2
  • Average mass384.470 Da
  • Monoisotopic mass384.183777 Da
  • ChemSpider ID1127526

More details:

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

1,3-Cyclohexanedione, 5,5-dimethyl-2-[[3-(4-methylphenyl)-1-phenyl-1H-pyrazol-4-yl]methylene]- [ACD/Index Name]
5,5-Dimethyl-2-{[3-(4-methylphenyl)-1-phenyl-1H-pyrazol-4-yl]methylen}-1,3-cyclohexandion [German] [ACD/IUPAC Name]
5,5-Dimethyl-2-{[3-(4-methylphenyl)-1-phenyl-1H-pyrazol-4-yl]methylene}-1,3-cyclohexanedione [ACD/IUPAC Name]
5,5-Diméthyl-2-{[3-(4-méthylphényl)-1-phényl-1H-pyrazol-4-yl]méthylène}-1,3-cyclohexanedione [French] [ACD/IUPAC Name]
5,5-Dimethyl-2-{[3-(4-methylphenyl)-1-phenyl-1H-pyrazol-4-yl]methylene}cyclohexane-1,3-dione
425629-99-8 [RN]
5,5-dimethyl-2-[[1-phenyl-3-(p-tolyl)pyrazol-4-yl]methylene]cyclohexane-1,3-quinone
5,5-DIMETHYL-2-[[3-(4-METHYLPHENYL)-1-PHENYLPYRAZOL-4-YL]METHYLIDENE]CYCLOHEXANE-1,3-DIONE
5,5-dimethyl-2-{[3-(4-methylphenyl)-1-phenyl-1H-pyrazol-4-yl]methylidene}cyclohexane-1,3-dione
5,5-dimethyl-2-{[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylene}cyclohexane-1,3-dione

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

BIM-0003118.P001 [DBID]
CBMicro_003117 [DBID]
MLS000572676 [DBID]
SMR000194539 [DBID]
UNM000000635301 [DBID]
ZINC01181925 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 594.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.6±3.0 kJ/mol
Flash Point: 313.3±30.1 °C
Index of Refraction: 1.614
Molar Refractivity: 116.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.23
ACD/LogD (pH 5.5): 4.76
ACD/BCF (pH 5.5): 2459.42
ACD/KOC (pH 5.5): 9305.82
ACD/LogD (pH 7.4): 4.76
ACD/BCF (pH 7.4): 2459.42
ACD/KOC (pH 7.4): 9305.82
Polar Surface Area: 52 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 43.8±7.0 dyne/cm
Molar Volume: 333.6±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) =  4.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.72E-012  (Modified Grain method)
    Subcooled liquid VP: 1.14E-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):  0.2088
       log Kow used: 4.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013102 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.386E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.99  (KowWin est)
  Log Kaw used:  -14.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.345
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5770
   Biowin2 (Non-Linear Model)     :   0.0627
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0396  (months      )
   Biowin4 (Primary Survey Model) :   3.0315  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0415
   Biowin6 (MITI Non-Linear Model):   0.0114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8625
 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):  1.52E-007 Pa (1.14E-009 mm Hg)
  Log Koa (Koawin est  ): 19.345
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.7 
       Octanol/air (Koa) model:  5.43E+006 
   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 = 104.3018 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.231 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.251E+004
      Log Koc:  4.512 

 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 = 3.143 (BCF = 1390)
       log Kow used: 4.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.063E+013  hours   (4.429E+011 days)
    Half-Life from Model Lake :  1.16E+014  hours   (4.832E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              77.38  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    76.71  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       5.21e-007       2.07         1000       
   Water     6.19            1.44e+003    1000       
   Soil      75.3            2.88e+003    1000       
   Sediment  18.5            1.3e+004     0          
     Persistence Time: 3.49e+003 hr

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