ChemSpider 2D Image | 1-(2,4-Dimethylbenzyl)-3,3-dimethyl-4-(3-nitrobenzoyl)-3,4-dihydro-2(1H)-quinoxalinone | C26H25N3O4

1-(2,4-Dimethylbenzyl)-3,3-dimethyl-4-(3-nitrobenzoyl)-3,4-dihydro-2(1H)-quinoxalinone

  • Molecular FormulaC26H25N3O4
  • Average mass443.494 Da
  • Monoisotopic mass443.184509 Da
  • ChemSpider ID1142579

More details:






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

1-(2,4-Dimethylbenzyl)-3,3-dimethyl-4-(3-nitrobenzoyl)-3,4-dihydro-2(1H)-chinoxalinon [German] [ACD/IUPAC Name]
1-(2,4-Dimethylbenzyl)-3,3-dimethyl-4-(3-nitrobenzoyl)-3,4-dihydro-2(1H)-quinoxalinone [ACD/IUPAC Name]
1-(2,4-Diméthylbenzyl)-3,3-diméthyl-4-(3-nitrobenzoyl)-3,4-dihydro-2(1H)-quinoxalinone [French] [ACD/IUPAC Name]
1-(2,4-Dimethylbenzyl)-3,3-dimethyl-4-(3-nitrobenzoyl)-3,4-dihydroquinoxalin-2(1H)-one
2(1H)-Quinoxalinone, 1-[(2,4-dimethylphenyl)methyl]-3,4-dihydro-3,3-dimethyl-4-(3-nitrobenzoyl)- [ACD/Index Name]
1-(2,4-dimethylbenzyl)-3,3-dimethyl-4-[(3-nitrophenyl)carbonyl]-3,4-dihydroquinoxalin-2(1H)-one
1-[(2,4-dimethylphenyl)methyl]-3,3-dimethyl-4-(3-nitrobenzoyl)quinoxalin-2-one
380589-64-0 [RN]

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

BIM-0036445.P001 [DBID]
CBMicro_036462 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 670.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.5±3.0 kJ/mol
Flash Point: 359.0±31.5 °C
Index of Refraction: 1.629
Molar Refractivity: 125.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.10
ACD/LogD (pH 5.5): 4.71
ACD/BCF (pH 5.5): 2233.85
ACD/KOC (pH 5.5): 8686.56
ACD/LogD (pH 7.4): 4.71
ACD/BCF (pH 7.4): 2233.88
ACD/KOC (pH 7.4): 8686.67
Polar Surface Area: 86 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 53.2±3.0 dyne/cm
Molar Volume: 353.0±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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.9E-014  (Modified Grain method)
    Subcooled liquid VP: 1.5E-011 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):  0.07154
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0083662 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.22E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.366E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  -9.763  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.413
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5771
   Biowin2 (Non-Linear Model)     :   0.2721
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5792  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2198  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3556
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8077
 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-009 Pa (1.5E-011 mm Hg)
  Log Koa (Koawin est  ): 14.413
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5E+003 
       Octanol/air (Koa) model:  63.5 
   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 =  28.0694 E-12 cm3/molecule-sec
      Half-Life =     0.381 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.573 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.793E+005
      Log Koc:  5.254 

 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 = 2.879 (BCF = 757.2)
       log Kow used: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  4.22E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.922E+008  hours   (1.217E+007 days)
    Half-Life from Model Lake : 3.187E+009  hours   (1.328E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              63.62  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.05  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       0.0453          9.15         1000       
   Water     4.58            4.32e+003    1000       
   Soil      85.4            8.64e+003    1000       
   Sediment  9.98            3.89e+004    0          
     Persistence Time: 6.09e+003 hr




                    

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