Found 1031 results

Search term: MF = 'C_{27}H_{24}N_{2}O_{2}'
ChemSpider 2D Image | (4Z)-4-[(2E)-3-(2-Methoxyphenyl)-1-(4-methylphenyl)-2-propen-1-ylidene]-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one | C27H24N2O2

(4Z)-4-[(2E)-3-(2-Methoxyphenyl)-1-(4-methylphenyl)-2-propen-1-ylidene]-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one

  • Molecular FormulaC27H24N2O2
  • Average mass408.492 Da
  • Monoisotopic mass408.183777 Da
  • ChemSpider ID4660017

  • Double-bond stereo - Double-bond stereo

More details:

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

(4Z)-4-[(2E)-3-(2-Methoxyphenyl)-1-(4-methylphenyl)-2-propen-1-yliden]-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
(4Z)-4-[(2E)-3-(2-Methoxyphenyl)-1-(4-methylphenyl)-2-propen-1-ylidene]-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
(4Z)-4-[(2E)-3-(2-Méthoxyphényl)-1-(4-méthylphényl)-2-propén-1-ylidène]-5-méthyl-2-phényl-2,4-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
3H-Pyrazol-3-one, 2,4-dihydro-4-[(2E)-3-(2-methoxyphenyl)-1-(4-methylphenyl)-2-propen-1-ylidene]-5-methyl-2-phenyl-, (4Z)- [ACD/Index Name]
(4Z)-4-[(2E)-3-(2-METHOXYPHENYL)-1-(4-METHYLPHENYL)PROP-2-EN-1-YLIDENE]-5-METHYL-2-PHENYLPYRAZOL-3-ONE
(4Z)-4-[(E)-3-(2-methoxyphenyl)-1-(4-methylphenyl)prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one
1164496-26-7 [RN]
4-[(2E)-3-(2-methoxyphenyl)-1-(4-methylphenyl)prop-2-enylidene]-3-methyl-1-phenyl-1,2-diazolin-5-one
4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)-2-propenylidene]-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
4-[3-(2-Methoxy-phenyl)-1-p-tolyl-allylidene]-5-methyl-2-phenyl-2,4-dihydro-pyrazol-3-one
More...

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

AG-690/37072098 [DBID]
BAS 00641213 [DBID]
MLS000564503 [DBID]
SMR000175675 [DBID]
ZINC04348125 [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: 572.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.9±3.0 kJ/mol
    Flash Point: 300.2±32.9 °C
    Index of Refraction: 1.595
    Molar Refractivity: 125.5±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.74
    ACD/LogD (pH 5.5): 5.03
    ACD/BCF (pH 5.5): 3888.66
    ACD/KOC (pH 5.5): 12917.24
    ACD/LogD (pH 7.4): 5.03
    ACD/BCF (pH 7.4): 3888.74
    ACD/KOC (pH 7.4): 12917.51
    Polar Surface Area: 42 Å2
    Polarizability: 49.7±0.5 10-24cm3
    Surface Tension: 40.8±7.0 dyne/cm
    Molar Volume: 369.5±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) =  7.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-012  (Modified Grain method)
    Subcooled liquid VP: 3.99E-010 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):  0.0006381
       log Kow used: 7.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00035546 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.28E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.339E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.76  (KowWin est)
  Log Kaw used:  -9.421  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.181
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8677
   Biowin2 (Non-Linear Model)     :   0.8621
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1855  (months      )
   Biowin4 (Primary Survey Model) :   3.2718  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1464
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6863
 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):  5.32E-008 Pa (3.99E-010 mm Hg)
  Log Koa (Koawin est  ): 17.181
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  56.4 
       Octanol/air (Koa) model:  3.72E+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 = 129.5522 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.991 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   116.639999 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     14.148 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    :  2.571E+006
      Log Koc:  6.410 

 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 = 3.767 (BCF = 5843)
       log Kow used: 7.76 (estimated)

 Volatilization from Water:
    Henry LC:  9.28E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.275E+008  hours   (5.313E+006 days)
    Half-Life from Model Lake : 1.391E+009  hours   (5.796E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.00209         0.211        1000       
   Water     1.42            1.44e+003    1000       
   Soil      30.3            2.88e+003    1000       
   Sediment  68.3            1.3e+004     0          
     Persistence Time: 4.7e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement