ChemSpider 2D Image | 4-[(3-Methyl-4-oxo-3,4-dihydro-1-phthalazinyl)carbonyl]-3,4-dihydro-2(1H)-quinoxalinone | C18H14N4O3

4-[(3-Methyl-4-oxo-3,4-dihydro-1-phthalazinyl)carbonyl]-3,4-dihydro-2(1H)-quinoxalinone

  • Molecular FormulaC18H14N4O3
  • Average mass334.329 Da
  • Monoisotopic mass334.106598 Da
  • ChemSpider ID1244072

More details:

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

2(1H)-Quinoxalinone, 4-[(3,4-dihydro-3-methyl-4-oxo-1-phthalazinyl)carbonyl]-3,4-dihydro- [ACD/Index Name]
4-[(3-Méthyl-4-oxo-3,4-dihydro-1-phtalazinyl)carbonyl]-3,4-dihydro-2(1H)-quinoxalinone [French] [ACD/IUPAC Name]
4-[(3-Methyl-4-oxo-3,4-dihydro-1-phthalazinyl)carbonyl]-3,4-dihydro-2(1H)-chinoxalinon [German] [ACD/IUPAC Name]
4-[(3-Methyl-4-oxo-3,4-dihydro-1-phthalazinyl)carbonyl]-3,4-dihydro-2(1H)-quinoxalinone [ACD/IUPAC Name]
2-methyl-4-(3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carbonyl)-1,2-dihydrophthalazin-1-one
2-methyl-4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phthalazin-1-one
2-methyl-4-[(3-oxo(1,2,4-trihydroquinoxalinyl))carbonyl]-2-hydrophthalazin-1-o ne
2-methyl-4-[(3-oxo(1,2,4-trihydroquinoxalinyl))carbonyl]-2-hydrophthalazin-1-one
4-[(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)carbonyl]-3,4-dihydroquinoxalin-2(1H)-one
727675-84-5 [RN]

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

A3770/0159924 [DBID]
BAS 14051322 [DBID]
ZINC01431652 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.728
Molar Refractivity: 91.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.01
ACD/LogD (pH 5.5): 1.05
ACD/BCF (pH 5.5): 3.70
ACD/KOC (pH 5.5): 88.71
ACD/LogD (pH 7.4): 1.05
ACD/BCF (pH 7.4): 3.70
ACD/KOC (pH 7.4): 88.72
Polar Surface Area: 82 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 62.5±7.0 dyne/cm
Molar Volume: 230.2±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) =  0.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-013  (Modified Grain method)
    Subcooled liquid VP: 6.15E-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):  2920
       log Kow used: 0.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  223.22 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.441E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.49  (KowWin est)
  Log Kaw used:  -13.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.586
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0087
   Biowin2 (Non-Linear Model)     :   0.9745
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3519  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7762  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0566
   Biowin6 (MITI Non-Linear Model):   0.0157
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2627
 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):  8.2E-009 Pa (6.15E-011 mm Hg)
  Log Koa (Koawin est  ): 13.586
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  366 
       Octanol/air (Koa) model:  9.46 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.8409 E-12 cm3/molecule-sec
      Half-Life =     0.371 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.450 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    :  1539
      Log Koc:  3.187 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.462E+011  hours   (2.276E+010 days)
    Half-Life from Model Lake : 5.959E+012  hours   (2.483E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.000692        8.9          1000       
   Water     44.4            900          1000       
   Soil      55.5            1.8e+003     1000       
   Sediment  0.0879          8.1e+003     0          
     Persistence Time: 999 hr

Click to predict properties on the Chemicalize site


Advertisement