Found 3102 results

Search term: MF = 'C_{21}H_{17}N_{3}O_{2}'
ChemSpider 2D Image | 1,5-Dimethyl-4-[(E)-(4-oxo-1(4H)-naphthalenylidene)amino]-2-phenyl-1,2-dihydro-3H-pyrazol-3-one | C21H17N3O2

1,5-Dimethyl-4-[(E)-(4-oxo-1(4H)-naphthalenylidene)amino]-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

  • Molecular FormulaC21H17N3O2
  • Average mass343.379 Da
  • Monoisotopic mass343.132080 Da
  • ChemSpider ID657990

  • Double-bond stereo - Double-bond stereo

More details:

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

1,5-Diméthyl-4-[(E)-(4-oxo-1(4H)-naphtalénylidène)amino]-2-phényl-1,2-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
1,5-Dimethyl-4-[(E)-(4-oxo-1(4H)-naphthalenylidene)amino]-2-phenyl-1,2-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
1,5-Dimethyl-4-[(E)-(4-oxo-1(4H)-naphthalinyliden)amino]-2-phenyl-1,2-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
1,5-dimethyl-4-{[(1E)-4-oxonaphthalen-1(4H)-ylidene]amino}-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
3H-Pyrazol-3-one, 1,2-dihydro-1,5-dimethyl-4-[[(1E)-4-oxo-1(4H)-naphthalenylidene]amino]-2-phenyl- [ACD/Index Name]
(E)-1,5-dimethyl-4-((4-oxonaphthalen-1(4H)-ylidene)amino)-2-phenyl-1H-pyrazol-3(2H)-one
2,3-dimethyl-4-[(4-oxonaphthylidene)azamethyl]-1-phenyl-3-pyrazolin-5-one
86938-63-8 [RN]
cid_752424

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

BAS 00108255 [DBID]
ZINC00203475 [DBID]
ZINC00203479 [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: 474.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.8±3.0 kJ/mol
    Flash Point: 240.9±31.5 °C
    Index of Refraction: 1.657
    Molar Refractivity: 101.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.14
    ACD/LogD (pH 5.5): 0.86
    ACD/BCF (pH 5.5): 1.19
    ACD/KOC (pH 5.5): 15.11
    ACD/LogD (pH 7.4): 2.15
    ACD/BCF (pH 7.4): 23.21
    ACD/KOC (pH 7.4): 294.99
    Polar Surface Area: 53 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 49.3±7.0 dyne/cm
    Molar Volume: 275.6±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.54E-011  (Modified Grain method)
    Subcooled liquid VP: 7.32E-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):  6.375
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.909 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.37E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.926E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -11.521  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.071
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7190
   Biowin2 (Non-Linear Model)     :   0.3725
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4399  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3350  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1045
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5027
 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):  9.76E-007 Pa (7.32E-009 mm Hg)
  Log Koa (Koawin est  ): 15.071
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.07 
       Octanol/air (Koa) model:  289 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.8733 E-12 cm3/molecule-sec
      Half-Life =     0.249 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.994 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 Hrs
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.681E+004
      Log Koc:  4.226 

 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 = 1.190 (BCF = 15.48)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  7.37E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.472E+010  hours   (6.134E+008 days)
    Half-Life from Model Lake : 1.606E+011  hours   (6.691E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       9.76e-005       4.66         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.941           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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