ChemSpider 2D Image | (3-Acetyl-6-methoxy-4-oxido-2-quinoxalinyl)methyl propionate | C15H16N2O5

(3-Acetyl-6-methoxy-4-oxido-2-quinoxalinyl)methyl propionate

  • Molecular FormulaC15H16N2O5
  • Average mass304.298 Da
  • Monoisotopic mass304.105927 Da
  • ChemSpider ID2779323

More details:

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

(3-Acetyl-6-methoxy-4-oxido-2-chinoxalinyl)methylpropionat [German] [ACD/IUPAC Name]
(3-Acetyl-6-methoxy-4-oxido-2-quinoxalinyl)methyl propionate [ACD/IUPAC Name]
Ethanone, 1-[7-methoxy-1-oxido-3-[(1-oxopropoxy)methyl]-2-quinoxalinyl]- [ACD/Index Name]
Propionate de (3-acétyl-6-méthoxy-4-oxydo-2-quinoxalinyl)méthyle [French] [ACD/IUPAC Name]
(3-acetyl-6-methoxy-4-oxidoquinoxalin-2-yl)methyl propanoate
(3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl propanoate
2-acetyl-7-methoxy-3-((propionyloxy)methyl)quinoxaline 1-oxide
877798-66-8 [RN]

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

ZINC05574269 [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: 473.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.7±3.0 kJ/mol
    Flash Point: 240.2±31.5 °C
    Index of Refraction: 1.582
    Molar Refractivity: 78.4±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.75
    ACD/LogD (pH 5.5): 0.84
    ACD/BCF (pH 5.5): 2.58
    ACD/KOC (pH 5.5): 68.56
    ACD/LogD (pH 7.4): 0.84
    ACD/BCF (pH 7.4): 2.58
    ACD/KOC (pH 7.4): 68.56
    Polar Surface Area: 91 Å2
    Polarizability: 31.1±0.5 10-24cm3
    Surface Tension: 45.7±7.0 dyne/cm
    Molar Volume: 234.8±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) =  0.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-009  (Modified Grain method)
    Subcooled liquid VP: 1.17E-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):  1675
       log Kow used: 0.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  655.26 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.756E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9151
   Biowin2 (Non-Linear Model)     :   0.9895
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5841  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6911  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4801
   Biowin6 (MITI Non-Linear Model):   0.2764
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2877
 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):  1.56E-005 Pa (1.17E-007 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.192 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.874 
       Mackay model           :  0.939 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.6852 E-12 cm3/molecule-sec
      Half-Life =     1.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.252 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.907 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  106.5
      Log Koc:  2.027 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.416E-001  L/mol-sec
  Kb Half-Life at pH 8:      23.485  days   
  Kb Half-Life at pH 7:     234.845  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.98 (estimated)

 Volatilization from Water:
    Henry LC:  5.76E-013 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.777E+009  hours   (7.405E+007 days)
    Half-Life from Model Lake : 1.939E+010  hours   (8.079E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       7.82e-005       26.5         1000       
   Water     40.9            900          1000       
   Soil      59.1            1.8e+003     1000       
   Sediment  0.0859          8.1e+003     0          
     Persistence Time: 1.05e+003 hr

    Click to predict properties on the Chemicalize site


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