ChemSpider 2D Image | 4-(4-Dimethylamino-benzylidene)-5-methyl-2-phenyl-2,4-dihydro-pyrazol-3-one | C19H19N3O

4-(4-Dimethylamino-benzylidene)-5-methyl-2-phenyl-2,4-dihydro-pyrazol-3-one

  • Molecular FormulaC19H19N3O
  • Average mass305.374 Da
  • Monoisotopic mass305.152802 Da
  • ChemSpider ID4582440

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E)-4-[4-(Dimethylamino)benzyliden]-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
(4E)-4-[4-(Dimethylamino)benzylidene]-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
(4E)-4-[4-(Diméthylamino)benzylidène]-5-méthyl-2-phényl-2,4-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
25111-96-0 [RN]
3H-Pyrazol-3-one, 4-[[4-(dimethylamino)phenyl]methylene]-2,4-dihydro-5-methyl-2-phenyl-, (4E)- [ACD/Index Name]
4-((4-(Dimethylamino)phenyl)methylene)-2,4-dihydro-5-methyl-2-phenyl-3H-pyrazol-3-one
4-(4-Dimethylamino-benzylidene)-5-methyl-2-phenyl-2,4-dihydro-pyrazol-3-one
(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
(4E)-4-{[4-(dimethylamino)phenyl]methylidene}-3-methyl-1-phenyl-4,5-dihydro-1H-pyrazol-5-one
(4E)-4-{[4-(DIMETHYLAMINO)PHENYL]METHYLIDENE}-5-METHYL-2-PHENYLPYRAZOL-3-ONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC719576 [DBID]
ZINC00122574 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 467.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.0±3.0 kJ/mol
    Flash Point: 236.7±31.5 °C
    Index of Refraction: 1.600
    Molar Refractivity: 93.7±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.82
    ACD/LogD (pH 5.5): 3.45
    ACD/BCF (pH 5.5): 244.27
    ACD/KOC (pH 5.5): 1776.52
    ACD/LogD (pH 7.4): 3.45
    ACD/BCF (pH 7.4): 246.77
    ACD/KOC (pH 7.4): 1794.71
    Polar Surface Area: 36 Å2
    Polarizability: 37.2±0.5 10-24cm3
    Surface Tension: 41.4±7.0 dyne/cm
    Molar Volume: 273.9±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.71E-009  (Modified Grain method)
    Subcooled liquid VP: 2.3E-007 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):  0.9456
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.7212 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.00E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.576E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -8.786  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.566
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5250
   Biowin2 (Non-Linear Model)     :   0.1479
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2915  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1240  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1998
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1917
 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):  3.07E-005 Pa (2.3E-007 mm Hg)
  Log Koa (Koawin est  ): 13.566
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0978 
       Octanol/air (Koa) model:  9.04 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.779 
       Mackay model           :  0.887 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 233.1119 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.551 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): 0.833 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.643E+004
      Log Koc:  4.667 

 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 = 2.980 (BCF = 956)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  4E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.558E+007  hours   (1.066E+006 days)
    Half-Life from Model Lake :  2.79E+008  hours   (1.163E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       0.00149         1.02         1000       
   Water     9.28            900          1000       
   Soil      77.6            1.8e+003     1000       
   Sediment  13.1            8.1e+003     0          
     Persistence Time: 2.05e+003 hr

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