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Search term: MF = 'C_{19}H_{14}N_{2}O_{3}'
ChemSpider 2D Image | MFCD00710090 | C19H14N2O3

MFCD00710090

  • Molecular FormulaC19H14N2O3
  • Average mass318.326 Da
  • Monoisotopic mass318.100433 Da
  • ChemSpider ID746914

More details:

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

4H-1-Benzopyran-4-one, 7-methoxy-3-(1-phenyl-1H-pyrazol-4-yl)- [ACD/Index Name]
7-Methoxy-3-(1-phenyl-1H-pyrazol-4-yl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
7-Methoxy-3-(1-phenyl-1H-pyrazol-4-yl)-4H-chromen-4-one [ACD/IUPAC Name]
7-Méthoxy-3-(1-phényl-1H-pyrazol-4-yl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
7-METHOXY-3-(1-PHENYL-1H-PYRAZOL-4-YL)-CHROMEN-4-ONE
MFCD00710090
61034-10-4 [RN]
7-methoxy-3-(1-phenylpyrazol-4-yl)chromen-4-one
AC1LGZZD
AC1Q4ER5
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

IFLab1_000477 [DBID]
ZINC00407243 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 518.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.1±3.0 kJ/mol
    Flash Point: 267.6±30.1 °C
    Index of Refraction: 1.645
    Molar Refractivity: 90.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.39
    ACD/LogD (pH 5.5): 3.58
    ACD/BCF (pH 5.5): 311.95
    ACD/KOC (pH 5.5): 2122.64
    ACD/LogD (pH 7.4): 3.58
    ACD/BCF (pH 7.4): 311.96
    ACD/KOC (pH 7.4): 2122.64
    Polar Surface Area: 53 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 48.9±7.0 dyne/cm
    Molar Volume: 249.3±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-009  (Modified Grain method)
    Subcooled liquid VP: 1.49E-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):  11.53
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5435 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.32E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.919E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -12.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.083
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9947
   Biowin2 (Non-Linear Model)     :   0.9870
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3790  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5254  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3621
   Biowin6 (MITI Non-Linear Model):   0.1261
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0890
 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):  1.99E-005 Pa (1.49E-007 mm Hg)
  Log Koa (Koawin est  ): 16.083
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.151 
       Octanol/air (Koa) model:  2.97E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.845 
       Mackay model           :  0.924 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 231.2446 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.555 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Fraction sorbed to airborne particulates (phi): 0.884 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2380
      Log Koc:  3.377 

 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 = 1.092 (BCF = 12.37)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  5.32E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.964E+011  hours   (8.181E+009 days)
    Half-Life from Model Lake : 2.142E+012  hours   (8.925E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.17  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       3.51e-007       0.78         1000       
   Water     11.7            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.704           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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