ChemSpider 2D Image | 1,3,3-Trimethyl-4-(3-nitrobenzoyl)-3,4-dihydro-2(1H)-quinoxalinone | C18H17N3O4

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

  • Molecular FormulaC18H17N3O4
  • Average mass339.345 Da
  • Monoisotopic mass339.121918 Da
  • ChemSpider ID667790

More details:

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

1,3,3-Trimethyl-4-(3-nitro-benzoyl)-3,4-dihydro-1H-quinoxalin-2-one
1,3,3-Trimethyl-4-(3-nitrobenzoyl)-3,4-dihydro-2(1H)-chinoxalinon [German] [ACD/IUPAC Name]
1,3,3-Trimethyl-4-(3-nitrobenzoyl)-3,4-dihydro-2(1H)-quinoxalinone [ACD/IUPAC Name]
1,3,3-Triméthyl-4-(3-nitrobenzoyl)-3,4-dihydro-2(1H)-quinoxalinone [French] [ACD/IUPAC Name]
1,3,3-Trimethyl-4-(3-nitrobenzoyl)-3,4-dihydroquinoxalin-2(1H)-one
2(1H)-Quinoxalinone, 3,4-dihydro-1,3,3-trimethyl-4-(3-nitrobenzoyl)- [ACD/Index Name]
1,3,3-trimethyl-4-(3-nitrobenzoyl)quinoxalin-2-one
1,3,3-trimethyl-4-[(3-nitrophenyl)carbonyl]-3,4-dihydroquinoxalin-2(1H)-one
314040-27-2 [RN]

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

BAS 01403774 [DBID]
ChemDiv1_021376 [DBID]
ZINC00238017 [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: 568.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.3±3.0 kJ/mol
    Flash Point: 297.7±30.1 °C
    Index of Refraction: 1.613
    Molar Refractivity: 91.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.35
    ACD/LogD (pH 5.5): 2.26
    ACD/BCF (pH 5.5): 30.78
    ACD/KOC (pH 5.5): 404.50
    ACD/LogD (pH 7.4): 2.26
    ACD/BCF (pH 7.4): 30.78
    ACD/KOC (pH 7.4): 404.51
    Polar Surface Area: 86 Å2
    Polarizability: 36.2±0.5 10-24cm3
    Surface Tension: 51.7±3.0 dyne/cm
    Molar Volume: 262.1±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) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.14E-011  (Modified Grain method)
    Subcooled liquid VP: 9.01E-009 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):  77.58
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.59 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.29E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.109E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -8.756  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.606
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5173
   Biowin2 (Non-Linear Model)     :   0.3409
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9591  (months      )
   Biowin4 (Primary Survey Model) :   3.5072  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0972
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8501
 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):  1.2E-006 Pa (9.01E-009 mm Hg)
  Log Koa (Koawin est  ): 10.606
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.5 
       Octanol/air (Koa) model:  0.00991 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.442 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.3359 E-12 cm3/molecule-sec
      Half-Life =     1.283 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.398 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1589
      Log Koc:  3.201 

 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 = 0.721 (BCF = 5.264)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  4.29E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.514E+007  hours   (1.048E+006 days)
    Half-Life from Model Lake : 2.743E+008  hours   (1.143E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       0.0429          30.8         1000       
   Water     26.8            1.44e+003    1000       
   Soil      73.1            2.88e+003    1000       
   Sediment  0.0899          1.3e+004     0          
     Persistence Time: 1.7e+003 hr

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