ChemSpider 2D Image | 4,4'-[(3-Hydroxyphenyl)methylene]bis(1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one) | C29H28N4O3

4,4'-[(3-Hydroxyphenyl)methylene]bis(1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one)

  • Molecular FormulaC29H28N4O3
  • Average mass480.558 Da
  • Monoisotopic mass480.216156 Da
  • ChemSpider ID2118537

More details:

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

168210-85-3 [RN]
3H-Pyrazol-3-one, 4,4'-[(3-hydroxyphenyl)methylene]bis[1,2-dihydro-1,5-dimethyl-2-phenyl- [ACD/Index Name]
4,4'-[(3-Hydroxyphenyl)methylen]bis(1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-on) [German] [ACD/IUPAC Name]
4,4'-[(3-Hydroxyphenyl)methylene]bis(1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one) [ACD/IUPAC Name]
4,4'-[(3-Hydroxyphényl)méthylène]bis(1,5-diméthyl-2-phényl-1,2-dihydro-3H-pyrazol-3-one) [French] [ACD/IUPAC Name]
4-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)(3-hydroxyphenyl)methyl]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
4,4'-((3-hydroxyphenyl)methylene)bis(1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one)
4,4'-[(3-hydroxyphenyl)methanediyl]bis(1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one)
4-[(2,3-dimethyl-5-oxo-1-phenyl(3-pyrazolin-4-yl))(3-hydroxyphenyl)methyl]-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one
noname

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

AA-504/33957034 [DBID]
MLS000700861 [DBID]
SMR000230375 [DBID]
ZINC04020785 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 643.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.4±3.0 kJ/mol
Flash Point: 342.9±34.3 °C
Index of Refraction: 1.666
Molar Refractivity: 138.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.98
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 38.18
ACD/KOC (pH 5.5): 471.90
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 38.00
ACD/KOC (pH 7.4): 469.70
Polar Surface Area: 67 Å2
Polarizability: 54.8±0.5 10-24cm3
Surface Tension: 57.3±3.0 dyne/cm
Molar Volume: 371.6±3.0 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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  694.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.72E-018  (Modified Grain method)
    Subcooled liquid VP: 1.13E-014 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):  21.79
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10643 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.530E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -17.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.694
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9454
   Biowin2 (Non-Linear Model)     :   0.7805
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1627  (months      )
   Biowin4 (Primary Survey Model) :   3.1353  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5464
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3825
 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):  1.51E-012 Pa (1.13E-014 mm Hg)
  Log Koa (Koawin est  ): 19.694
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99E+006 
       Octanol/air (Koa) model:  1.21E+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 = 154.9825 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.828 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  8.507E+006
      Log Koc:  6.930 

 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 = 1.302 (BCF = 20.07)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.515E+015  hours   (2.715E+014 days)
    Half-Life from Model Lake : 7.107E+016  hours   (2.961E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       0.000198        0.876        1000       
   Water     13.6            1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  0.142           1.3e+004     0          
     Persistence Time: 2.43e+003 hr

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