ChemSpider 2D Image | 4-Benzoyl-3,4-dihydro-2(1H)-quinoxalinone | C15H12N2O2

4-Benzoyl-3,4-dihydro-2(1H)-quinoxalinone

  • Molecular FormulaC15H12N2O2
  • Average mass252.268 Da
  • Monoisotopic mass252.089874 Da
  • ChemSpider ID641646

More details:






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

2(1H)-Quinoxalinone, 4-benzoyl-3,4-dihydro- [ACD/Index Name]
4-benzoyl-1,2,3,4-tetrahydroquinoxalin-2-one
4-Benzoyl-3,4-dihydro-2(1H)-chinoxalinon [German] [ACD/IUPAC Name]
4-Benzoyl-3,4-dihydro-2(1H)-quinoxalinone [ACD/IUPAC Name]
4-Benzoyl-3,4-dihydro-2(1H)-quinoxalinone [French] [ACD/IUPAC Name]
4-Benzoyl-3,4-dihydro-1H-quinoxalin-2-one
4-benzoyl-3,4-dihydroquinoxalin-2(1H)-one

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

BAS 10214974 [DBID]
ChemDiv1_024281 [DBID]
EU-0009194 [DBID]
MLS000061252 [DBID]
SDCCGMLS-0024633.P002 [DBID]
SMR000070121 [DBID]
ZINC00149926 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 482.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.8±3.0 kJ/mol
Flash Point: 245.8±28.7 °C
Index of Refraction: 1.635
Molar Refractivity: 70.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.98
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 10.43
ACD/KOC (pH 5.5): 186.46
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 7.4): 10.43
ACD/KOC (pH 7.4): 186.48
Polar Surface Area: 49 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 53.0±3.0 dyne/cm
Molar Volume: 196.9±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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.2E-009  (Modified Grain method)
    Subcooled liquid VP: 1.5E-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):  1680
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  120.71 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.01E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.347E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -7.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.240
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1758
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5553  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8995  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3086
   Biowin6 (MITI Non-Linear Model):   0.1587
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0604
 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):  2E-005 Pa (1.5E-007 mm Hg)
  Log Koa (Koawin est  ): 9.240
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.15 
       Octanol/air (Koa) model:  0.000427 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.844 
       Mackay model           :  0.923 
       Octanol/air (Koa) model:  0.033 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.1448 E-12 cm3/molecule-sec
      Half-Life =     0.960 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.517 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  428.1
      Log Koc:  2.632 

 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 = 0.324 (BCF = 2.109)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.089E+006  hours   (1.287E+005 days)
    Half-Life from Model Lake :  3.37E+007  hours   (1.404E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.0303          23           1000       
   Water     36.2            900          1000       
   Soil      63.7            1.8e+003     1000       
   Sediment  0.0842          8.1e+003     0          
     Persistence Time: 1.11e+003 hr




                    

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