ChemSpider 2D Image | Quinocetone | C18H14N2O3

Quinocetone

  • Molecular FormulaC18H14N2O3
  • Average mass306.315 Da
  • Monoisotopic mass306.100433 Da
  • ChemSpider ID4533777

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-(3-Methyl-1,4-dioxido-2-chinoxalinyl)-3-phenyl-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-(3-Methyl-1,4-dioxido-2-quinoxalinyl)-3-phenyl-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-(3-Méthyl-1,4-dioxydo-2-quinoxalinyl)-3-phényl-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 1-(3-methyl-1,4-dioxido-2-quinoxalinyl)-3-phenyl-, (2E)- [ACD/Index Name]
81810-66-4 [RN]
Quinocetone
(2E)-1-(1,4-dihydroxy-3-methylquinoxalin-2-yl)-3-phenylprop-2-en-1-one
(E)-1-(3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)-3-phenylprop-2-en-1-one
(E)-1-(3-methyl-1,4-dioxido-quinoxaline-1,4-diium-2-yl)-3-phenyl-prop-2-en-1-one
(E)-1-(3-methyl-4-oxido-1-oxo-2-quinoxalin-1-iumyl)-3-phenyl-2-propen-1-one
More...

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

NSC621477 [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: 576.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.4±3.0 kJ/mol
    Flash Point: 302.7±32.9 °C
    Index of Refraction: 1.625
    Molar Refractivity: 88.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.45
    ACD/LogD (pH 5.5): 1.38
    ACD/BCF (pH 5.5): 6.61
    ACD/KOC (pH 5.5): 134.52
    ACD/LogD (pH 7.4): 1.38
    ACD/BCF (pH 7.4): 6.61
    ACD/KOC (pH 7.4): 134.54
    Polar Surface Area: 68 Å2
    Polarizability: 34.9±0.5 10-24cm3
    Surface Tension: 49.9±7.0 dyne/cm
    Molar Volume: 249.4±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) =  1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  634.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-017  (Modified Grain method)
    Subcooled liquid VP: 1.2E-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):  917.3
       log Kow used: 1.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.55E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.169E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.27  (KowWin est)
  Log Kaw used:  -17.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.108
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7362
   Biowin2 (Non-Linear Model)     :   0.4977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5195  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3870  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0069
   Biowin6 (MITI Non-Linear Model):   0.0163
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8608
 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):  1.6E-012 Pa (1.2E-014 mm Hg)
  Log Koa (Koawin est  ): 19.108
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.88E+006 
       Octanol/air (Koa) model:  3.15E+006 
   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 =  38.2238 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  40.8838 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.358 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.139 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.187500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     3.237500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    12.573 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     8.495 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  1.771E+004
      Log Koc:  4.248 

 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 = 0.277 (BCF = 1.893)
       log Kow used: 1.27 (estimated)

 Volatilization from Water:
    Henry LC:  3.55E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.891E+016  hours   (1.205E+015 days)
    Half-Life from Model Lake : 3.154E+017  hours   (1.314E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       6.28e-005       4.38         1000       
   Water     37              900          1000       
   Soil      62.9            1.8e+003     1000       
   Sediment  0.0842          8.1e+003     0          
     Persistence Time: 1.11e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement