ChemSpider 2D Image | (2E)-1-Phenyl-3-(6-quinoxalinyl)-2-propen-1-one | C17H12N2O

(2E)-1-Phenyl-3-(6-quinoxalinyl)-2-propen-1-one

  • Molecular FormulaC17H12N2O
  • Average mass260.290 Da
  • Monoisotopic mass260.094971 Da
  • ChemSpider ID4741789

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-Phenyl-3-(6-quinoxalinyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-Phényl-3-(6-quinoxalinyl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-1-phenyl-3-(quinoxalin-6-yl)prop-2-en-1-one
(2E)-3-(6-Chinoxalinyl)-1-phenyl-2-propen-1-on [German] [ACD/IUPAC Name]
2-Propen-1-one, 1-phenyl-3-(6-quinoxalinyl)-, (2E)- [ACD/Index Name]
(E)-1-phenyl-3-(quinoxalin-6-yl)prop-2-en-1-one
(E)-1-phenyl-3-quinoxalin-6-ylprop-2-en-1-one
1357063-34-3 [RN]
1-Phenyl-3-quinoxalin-6-ylprop-2-en-1-one
1-Phenyl-3-quinoxalin-6-yl-propenone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04280301 [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: 454.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.4±3.0 kJ/mol
    Flash Point: 228.1±35.1 °C
    Index of Refraction: 1.698
    Molar Refractivity: 81.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.09
    ACD/LogD (pH 5.5): 3.16
    ACD/BCF (pH 5.5): 149.18
    ACD/KOC (pH 5.5): 1251.84
    ACD/LogD (pH 7.4): 3.16
    ACD/BCF (pH 7.4): 149.18
    ACD/KOC (pH 7.4): 1251.86
    Polar Surface Area: 43 Å2
    Polarizability: 32.2±0.5 10-24cm3
    Surface Tension: 59.0±3.0 dyne/cm
    Molar Volume: 210.4±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-007  (Modified Grain method)
    Subcooled liquid VP: 3.9E-006 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):  87.46
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  220.26 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 :   1.22E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.148E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -9.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.082
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7585
   Biowin2 (Non-Linear Model)     :   0.6589
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6235  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4549  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1501
   Biowin6 (MITI Non-Linear Model):   0.0523
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4390
 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):  0.00052 Pa (3.9E-006 mm Hg)
  Log Koa (Koawin est  ): 12.082
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00577 
       Octanol/air (Koa) model:  0.296 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.172 
       Mackay model           :  0.316 
       Octanol/air (Koa) model:  0.96 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.3978 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  26.0578 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    5.486 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    4.926 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.244 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4322
      Log Koc:  3.636 

 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 = 0.601 (BCF = 3.992)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.743E+007  hours   (3.226E+006 days)
    Half-Life from Model Lake : 8.447E+008  hours   (3.519E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  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       0.000121        7.73         1000       
   Water     13.9            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.197           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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